3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid;2-chloro-5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-naphthalen-1-yl-2-pyridinyl)ethyl]acetamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-quinolin-6-yl-2-pyridinyl)ethyl]acetamide;(4R)-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)-4-[3-(3-methylsulfonylphenyl)-2-pyridinyl]pentan-2-one

C160H126ClF20N19O11S — CID 159946814

IUPAC3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid;2-chloro-5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-naphthalen-1-yl-2-pyridinyl)ethyl]acetamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-quinolin-6-yl-2-pyridinyl)ethyl]acetamide;(4R)-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)-4-[3-(3-methylsulfonylphenyl)-2-pyridinyl]pentan-2-one
SMILESCNC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cc2c[nH]c3ccc(F)cc23)Cc2cc(F)cc(F)c2)ccc1Cl.CS(=O)(=O)c1cccc(-c2cccnc2[C@@H](CC(=O)Cc2c[nH]c3ccc(F)cc23)Cc2cc(F)cc(F)c2)c1.Cc1cc(F)cc(C[C@H](NC(=O)Cn2nc(C(=O)O)c3c2C2CCC3C2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)c1.O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1CC21)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc2ncccc2c1.O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1CC21)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1cccc2ccccc12
InChIInChI=1S/C33H24F6N4O.C32H25ClF3N3O2.C32H23F6N5O.C32H29F2N5O4.C31H25F3N2O3S/c34-19-11-17(12-20(35)14-19)13-26(29-23(9-4-10-40-29)22-8-3-6-18-5-1-2-7-21(18)22)41-27(44)16-43-31-28(30(42-43)32(36)37)24-15-25(24)33(31,38)39;1-37-32(41)28-14-19(4-6-29(28)33)26-3-2-8-38-31(26)20(9-18-10-23(35)15-24(36)11-18)12-25(40)13-21-17-39-30-7-5-22(34)16-27(21)30;33-19-9-16(10-20(34)13-19)11-25(28-21(4-2-8-40-28)17-5-6-24-18(12-17)3-1-7-39-24)41-26(44)15-43-30-27(29(42-43)31(35)36)22-14-23(22)32(30,37)38;1-16-9-17(11-21(33)10-16)12-25(28-22(3-2-8-36-28)18-6-7-24(34)23(14-18)31(35)41)37-26(40)15-39-30-20-5-4-19(13-20)27(30)29(38-39)32(42)43;1-40(38,39)27-5-2-4-20(15-27)28-6-3-9-35-31(28)21(10-19-11-24(33)16-25(34)12-19)13-26(37)14-22-18-36-30-8-7-23(32)17-29(22)30/h1-12,14,24-26,32H,13,15-16H2,(H,41,44);2-8,10-11,14-17,20,39H,9,12-13H2,1H3,(H,37,41);1-10,12-13,22-23,25,31H,11,14-15H2,(H,41,44);2-3,6-11,14,19-20,25H,4-5,12-13,15H2,1H3,(H2,35,41)(H,37,40)(H,42,43);2-9,11-12,15-18,21,36H,10,13-14H2,1H3/t24?,25?,26-;20-;22?,23?,25-;19?,20?,25-;21-/m01001/s1
InChIKeyOBPCIYWPPSCMLS-OMMCIYRISA-N
MW2938.37 g/mol
LogP33.20
Rot. Bonds43

About 3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid;2-chloro-5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-naphthalen-1-yl-2-pyridinyl)ethyl]acetamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-quinolin-6-yl-2-pyridinyl)ethyl]acetamide;(4R)-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)-4-[3-(3-methylsulfonylphenyl)-2-pyridinyl]pentan-2-one

3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid;2-chloro-5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-naphthalen-1-yl-2-pyridinyl)ethyl]acetamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-quinolin-6-yl-2-pyridinyl)ethyl]acetamide;(4R)-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)-4-[3-(3-methylsulfonylphenyl)-2-pyridinyl]pentan-2-one (PubChem CID 159946814) has the molecular formula C160H126ClF20N19O11S and a molecular weight of 2938.37 g/mol. Its IUPAC name is 3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid;2-chloro-5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-naphthalen-1-yl-2-pyridinyl)ethyl]acetamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-quinolin-6-yl-2-pyridinyl)ethyl]acetamide;(4R)-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)-4-[3-(3-methylsulfonylphenyl)-2-pyridinyl]pentan-2-one.

Molecular Properties

Compound Name3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid;2-chloro-5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-naphthalen-1-yl-2-pyridinyl)ethyl]acetamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-quinolin-6-yl-2-pyridinyl)ethyl]acetamide;(4R)-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)-4-[3-(3-methylsulfonylphenyl)-2-pyridinyl]pentan-2-one
PubChem CID159946814
Molecular FormulaC160H126ClF20N19O11S
Molecular Weight2938.37 g/mol
Exact Mass2935.90
IUPAC Name3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid;2-chloro-5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-naphthalen-1-yl-2-pyridinyl)ethyl]acetamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-quinolin-6-yl-2-pyridinyl)ethyl]acetamide;(4R)-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)-4-[3-(3-methylsulfonylphenyl)-2-pyridinyl]pentan-2-one
SMILESCNC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cc2c[nH]c3ccc(F)cc23)Cc2cc(F)cc(F)c2)ccc1Cl.CS(=O)(=O)c1cccc(-c2cccnc2[C@@H](CC(=O)Cc2c[nH]c3ccc(F)cc23)Cc2cc(F)cc(F)c2)c1.Cc1cc(F)cc(C[C@H](NC(=O)Cn2nc(C(=O)O)c3c2C2CCC3C2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)c1.O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1CC21)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc2ncccc2c1.O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1CC21)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1cccc2ccccc12
InChIInChI=1S/C33H24F6N4O.C32H25ClF3N3O2.C32H23F6N5O.C32H29F2N5O4.C31H25F3N2O3S/c34-19-11-17(12-20(35)14-19)13-26(29-23(9-4-10-40-29)22-8-3-6-18-5-1-2-7-21(18)22)41-27(44)16-43-31-28(30(42-43)32(36)37)24-15-25(24)33(31,38)39;1-37-32(41)28-14-19(4-6-29(28)33)26-3-2-8-38-31(26)20(9-18-10-23(35)15-24(36)11-18)12-25(40)13-21-17-39-30-7-5-22(34)16-27(21)30;33-19-9-16(10-20(34)13-19)11-25(28-21(4-2-8-40-28)17-5-6-24-18(12-17)3-1-7-39-24)41-26(44)15-43-30-27(29(42-43)31(35)36)22-14-23(22)32(30,37)38;1-16-9-17(11-21(33)10-16)12-25(28-22(3-2-8-36-28)18-6-7-24(34)23(14-18)31(35)41)37-26(40)15-39-30-20-5-4-19(13-20)27(30)29(38-39)32(42)43;1-40(38,39)27-5-2-4-20(15-27)28-6-3-9-35-31(28)21(10-19-11-24(33)16-25(34)12-19)13-26(37)14-22-18-36-30-8-7-23(32)17-29(22)30/h1-12,14,24-26,32H,13,15-16H2,(H,41,44);2-8,10-11,14-17,20,39H,9,12-13H2,1H3,(H,37,41);1-10,12-13,22-23,25,31H,11,14-15H2,(H,41,44);2-3,6-11,14,19-20,25H,4-5,12-13,15H2,1H3,(H2,35,41)(H,37,40)(H,42,43);2-9,11-12,15-18,21,36H,10,13-14H2,1H3/t24?,25?,26-;20-;22?,23?,25-;19?,20?,25-;21-/m01001/s1
InChIKeyOBPCIYWPPSCMLS-OMMCIYRISA-N
XLogP33.20
TPSA427.45 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds43
Heavy Atoms212
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002938.37
LogP ≤ 533.20
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Analyze 3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid;2-chloro-5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-naphthalen-1-yl-2-pyridinyl)ethyl]acetamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-quinolin-6-yl-2-pyridinyl)ethyl]acetamide;(4R)-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)-4-[3-(3-methylsulfonylphenyl)-2-pyridinyl]pentan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid;2-chloro-5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-naphthalen-1-yl-2-pyridinyl)ethyl]acetamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-quinolin-6-yl-2-pyridinyl)ethyl]acetamide;(4R)-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)-4-[3-(3-methylsulfonylphenyl)-2-pyridinyl]pentan-2-one?
The IUPAC name of 3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid;2-chloro-5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-naphthalen-1-yl-2-pyridinyl)ethyl]acetamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-quinolin-6-yl-2-pyridinyl)ethyl]acetamide;(4R)-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)-4-[3-(3-methylsulfonylphenyl)-2-pyridinyl]pentan-2-one (CID 159946814) is 3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid;2-chloro-5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-naphthalen-1-yl-2-pyridinyl)ethyl]acetamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-quinolin-6-yl-2-pyridinyl)ethyl]acetamide;(4R)-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)-4-[3-(3-methylsulfonylphenyl)-2-pyridinyl]pentan-2-one.
What is the SMILES notation for 3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid;2-chloro-5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-naphthalen-1-yl-2-pyridinyl)ethyl]acetamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-quinolin-6-yl-2-pyridinyl)ethyl]acetamide;(4R)-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)-4-[3-(3-methylsulfonylphenyl)-2-pyridinyl]pentan-2-one?
The canonical SMILES for 3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid;2-chloro-5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-naphthalen-1-yl-2-pyridinyl)ethyl]acetamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-quinolin-6-yl-2-pyridinyl)ethyl]acetamide;(4R)-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)-4-[3-(3-methylsulfonylphenyl)-2-pyridinyl]pentan-2-one is CNC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cc2c[nH]c3ccc(F)cc23)Cc2cc(F)cc(F)c2)ccc1Cl.CS(=O)(=O)c1cccc(-c2cccnc2[C@@H](CC(=O)Cc2c[nH]c3ccc(F)cc23)Cc2cc(F)cc(F)c2)c1.Cc1cc(F)cc(C[C@H](NC(=O)Cn2nc(C(=O)O)c3c2C2CCC3C2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)c1.O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1CC21)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc2ncccc2c1.O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1CC21)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1cccc2ccccc12.
What is the InChIKey of 3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid;2-chloro-5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-naphthalen-1-yl-2-pyridinyl)ethyl]acetamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-quinolin-6-yl-2-pyridinyl)ethyl]acetamide;(4R)-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)-4-[3-(3-methylsulfonylphenyl)-2-pyridinyl]pentan-2-one?
The InChIKey is OBPCIYWPPSCMLS-OMMCIYRISA-N. The full InChI is InChI=1S/C33H24F6N4O.C32H25ClF3N3O2.C32H23F6N5O.C32H29F2N5O4.C31H25F3N2O3S/c34-19-11-17(12-20(35)14-19)13-26(29-23(9-4-10-40-29)22-8-3-6-18-5-1-2-7-21(18)22)41-27(44)16-43-31-28(30(42-43)32(36)37)24-15-25(24)33(31,38)39;1-37-32(41)28-14-19(4-6-29(28)33)26-3-2-8-38-31(26)20(9-18-10-23(35)15-24(36)11-18)12-25(40)13-21-17-39-30-7-5-22(34)16-27(21)30;33-19-9-16(10-20(34)13-19)11-25(28-21(4-2-8-40-28)17-5-6-24-18(12-17)3-1-7-39-24)41-26(44)15-43-30-27(29(42-43)31(35)36)22-14-23(22)32(30,37)38;1-16-9-17(11-21(33)10-16)12-25(28-22(3-2-8-36-28)18-6-7-24(34)23(14-18)31(35)41)37-26(40)15-39-30-20-5-4-19(13-20)27(30)29(38-39)32(42)43;1-40(38,39)27-5-2-4-20(15-27)28-6-3-9-35-31(28)21(10-19-11-24(33)16-25(34)12-19)13-26(37)14-22-18-36-30-8-7-23(32)17-29(22)30/h1-12,14,24-26,32H,13,15-16H2,(H,41,44);2-8,10-11,14-17,20,39H,9,12-13H2,1H3,(H,37,41);1-10,12-13,22-23,25,31H,11,14-15H2,(H,41,44);2-3,6-11,14,19-20,25H,4-5,12-13,15H2,1H3,(H2,35,41)(H,37,40)(H,42,43);2-9,11-12,15-18,21,36H,10,13-14H2,1H3/t24?,25?,26-;20-;22?,23?,25-;19?,20?,25-;21-/m01001/s1.
What are the key properties of 3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid;2-chloro-5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-naphthalen-1-yl-2-pyridinyl)ethyl]acetamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-quinolin-6-yl-2-pyridinyl)ethyl]acetamide;(4R)-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)-4-[3-(3-methylsulfonylphenyl)-2-pyridinyl]pentan-2-one?
3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid;2-chloro-5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-naphthalen-1-yl-2-pyridinyl)ethyl]acetamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-quinolin-6-yl-2-pyridinyl)ethyl]acetamide;(4R)-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)-4-[3-(3-methylsulfonylphenyl)-2-pyridinyl]pentan-2-one has a molecular weight of 2938.37 g/mol, XLogP of 33.20, 43 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid;2-chloro-5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-naphthalen-1-yl-2-pyridinyl)ethyl]acetamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-quinolin-6-yl-2-pyridinyl)ethyl]acetamide;(4R)-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)-4-[3-(3-methylsulfonylphenyl)-2-pyridinyl]pentan-2-one is sourced from PubChem (CID 159946814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).