7-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide

C30H25F3N6O3 — CID 71204356

IUPAC7-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide
SMILESNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(N)=O)c3c2CC2CC32)ccc1F
InChIInChI=1S/C30H25F3N6O3/c31-17-6-14(7-18(32)12-17)8-23(27-19(2-1-5-36-27)15-3-4-22(33)21(9-15)29(34)41)37-25(40)13-39-24-11-16-10-20(16)26(24)28(38-39)30(35)42/h1-7,9,12,16,20,23H,8,10-11,13H2,(H2,34,41)(H2,35,42)(H,37,40)/t16?,20?,23-/m0/s1
InChIKeyXKHBUZRAXHPYKX-JCJCGPQSSA-N
MW574.56 g/mol
LogP3.32
Rot. Bonds9

About 7-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide

7-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide (PubChem CID 71204356) has the molecular formula C30H25F3N6O3 and a molecular weight of 574.56 g/mol. Its IUPAC name is 7-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide.

Molecular Properties

Compound Name7-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide
PubChem CID71204356
Molecular FormulaC30H25F3N6O3
Molecular Weight574.56 g/mol
Exact Mass574.19
IUPAC Name7-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide
SMILESNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(N)=O)c3c2CC2CC32)ccc1F
InChIInChI=1S/C30H25F3N6O3/c31-17-6-14(7-18(32)12-17)8-23(27-19(2-1-5-36-27)15-3-4-22(33)21(9-15)29(34)41)37-25(40)13-39-24-11-16-10-20(16)26(24)28(38-39)30(35)42/h1-7,9,12,16,20,23H,8,10-11,13H2,(H2,34,41)(H2,35,42)(H,37,40)/t16?,20?,23-/m0/s1
InChIKeyXKHBUZRAXHPYKX-JCJCGPQSSA-N
XLogP3.32
TPSA145.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.56
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 7-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide with MolForge

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Related Compounds

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(4S)-9-(methyliminomethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 167303701
5-[2-[2-(3,5-difluorophenyl)-1-[[2-[7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 123175045
5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-oxo-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 71204583
5-[2-[2-(3,5-difluorophenyl)-1-[[2-[5-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 123268674
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[6-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 86719843
5-[2-[2-(3,5-difluorophenyl)-1-[[2-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 135204410
5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4,4-difluoro-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 90150204
5-[2-[(1S)-1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 89351015
ethyl 3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate
CID 71185025
5-[2-[(1S)-1-[[2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 71204467
5-[2-[(1S)-1-[[2-[3-[difluoro(iodo)methyl]-4,6-dihydrofuro[3,4-d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 144505816
5-[2-[2-(3,5-difluorophenyl)-1-[[2-[5-methyl-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 90150056

Frequently Asked Questions

What is the IUPAC name of 7-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide?
The IUPAC name of 7-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide (CID 71204356) is 7-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide.
What is the SMILES notation for 7-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide?
The canonical SMILES for 7-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide is NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(N)=O)c3c2CC2CC32)ccc1F.
What is the InChIKey of 7-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide?
The InChIKey is XKHBUZRAXHPYKX-JCJCGPQSSA-N. The full InChI is InChI=1S/C30H25F3N6O3/c31-17-6-14(7-18(32)12-17)8-23(27-19(2-1-5-36-27)15-3-4-22(33)21(9-15)29(34)41)37-25(40)13-39-24-11-16-10-20(16)26(24)28(38-39)30(35)42/h1-7,9,12,16,20,23H,8,10-11,13H2,(H2,34,41)(H2,35,42)(H,37,40)/t16?,20?,23-/m0/s1.
What are the key properties of 7-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide?
7-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide has a molecular weight of 574.56 g/mol, XLogP of 3.32, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide is sourced from PubChem (CID 71204356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).