(4R)-4-[3-[3-(1,1-difluoroethyl)phenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)pentan-2-one;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indazol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(2-methylphenyl)-2-pyridinyl]ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-(3-quinolin-3-yl-2-pyridinyl)ethyl]acetamide

C126H103F11N14O5 — CID 157181828

IUPAC(4R)-4-[3-[3-(1,1-difluoroethyl)phenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)pentan-2-one;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indazol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(2-methylphenyl)-2-pyridinyl]ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-(3-quinolin-3-yl-2-pyridinyl)ethyl]acetamide
SMILESCC(F)(F)c1cccc(-c2cccnc2[C@@H](CC(=O)Cc2c[nH]c3ccc(F)cc23)Cc2cc(F)cc(F)c2)c1.CNC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2ncc3ccccc32)c1.Cc1cc(F)cc(C[C@H](NC(=O)Cc2c[nH]c3ccc(F)cc23)c2ncccc2-c2ccccc2C)c1.Cc1cc(F)cc(C[C@H](NC(=O)Cc2c[nH]c3ccc(F)cc23)c2ncccc2-c2cnc3ccccc3c2)c1
InChIInChI=1S/C33H26F2N4O.C32H25F5N2O.C31H27F2N3O.C30H25F2N5O2/c1-20-11-21(13-26(35)12-20)14-31(39-32(40)16-24-19-38-30-9-8-25(34)17-28(24)30)33-27(6-4-10-36-33)23-15-22-5-2-3-7-29(22)37-18-23;1-32(36,37)23-5-2-4-20(13-23)28-6-3-9-38-31(28)21(10-19-11-25(34)16-26(35)12-19)14-27(40)15-22-18-39-30-8-7-24(33)17-29(22)30;1-19-12-21(14-24(33)13-19)15-29(31-26(8-5-11-34-31)25-7-4-3-6-20(25)2)36-30(37)16-22-18-35-28-10-9-23(32)17-27(22)28;1-33-30(39)21-8-4-7-20(15-21)25-9-5-11-34-29(25)26(14-19-12-23(31)16-24(32)13-19)36-28(38)18-37-27-10-3-2-6-22(27)17-35-37/h2-13,15,17-19,31,38H,14,16H2,1H3,(H,39,40);2-9,11-13,16-18,21,39H,10,14-15H2,1H3;3-14,17-18,29,35H,15-16H2,1-2H3,(H,36,37);2-13,15-17,26H,14,18H2,1H3,(H,33,39)(H,36,38)/t31-;21-;29-;26-/m0100/s1
InChIKeyAOQQNKRKAWNQET-KFCGRDRDSA-N
MW2102.28 g/mol
LogP26.90
Rot. Bonds31

About (4R)-4-[3-[3-(1,1-difluoroethyl)phenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)pentan-2-one;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indazol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(2-methylphenyl)-2-pyridinyl]ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-(3-quinolin-3-yl-2-pyridinyl)ethyl]acetamide

(4R)-4-[3-[3-(1,1-difluoroethyl)phenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)pentan-2-one;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indazol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(2-methylphenyl)-2-pyridinyl]ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-(3-quinolin-3-yl-2-pyridinyl)ethyl]acetamide (PubChem CID 157181828) has the molecular formula C126H103F11N14O5 and a molecular weight of 2102.28 g/mol. Its IUPAC name is (4R)-4-[3-[3-(1,1-difluoroethyl)phenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)pentan-2-one;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indazol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(2-methylphenyl)-2-pyridinyl]ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-(3-quinolin-3-yl-2-pyridinyl)ethyl]acetamide.

Molecular Properties

Compound Name(4R)-4-[3-[3-(1,1-difluoroethyl)phenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)pentan-2-one;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indazol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(2-methylphenyl)-2-pyridinyl]ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-(3-quinolin-3-yl-2-pyridinyl)ethyl]acetamide
PubChem CID157181828
Molecular FormulaC126H103F11N14O5
Molecular Weight2102.28 g/mol
Exact Mass2100.81
IUPAC Name(4R)-4-[3-[3-(1,1-difluoroethyl)phenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)pentan-2-one;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indazol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(2-methylphenyl)-2-pyridinyl]ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-(3-quinolin-3-yl-2-pyridinyl)ethyl]acetamide
SMILESCC(F)(F)c1cccc(-c2cccnc2[C@@H](CC(=O)Cc2c[nH]c3ccc(F)cc23)Cc2cc(F)cc(F)c2)c1.CNC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2ncc3ccccc32)c1.Cc1cc(F)cc(C[C@H](NC(=O)Cc2c[nH]c3ccc(F)cc23)c2ncccc2-c2ccccc2C)c1.Cc1cc(F)cc(C[C@H](NC(=O)Cc2c[nH]c3ccc(F)cc23)c2ncccc2-c2cnc3ccccc3c2)c1
InChIInChI=1S/C33H26F2N4O.C32H25F5N2O.C31H27F2N3O.C30H25F2N5O2/c1-20-11-21(13-26(35)12-20)14-31(39-32(40)16-24-19-38-30-9-8-25(34)17-28(24)30)33-27(6-4-10-36-33)23-15-22-5-2-3-7-29(22)37-18-23;1-32(36,37)23-5-2-4-20(13-23)28-6-3-9-38-31(28)21(10-19-11-25(34)16-26(35)12-19)14-27(40)15-22-18-39-30-8-7-24(33)17-29(22)30;1-19-12-21(14-24(33)13-19)15-29(31-26(8-5-11-34-31)25-7-4-3-6-20(25)2)36-30(37)16-22-18-35-28-10-9-23(32)17-27(22)28;1-33-30(39)21-8-4-7-20(15-21)25-9-5-11-34-29(25)26(14-19-12-23(31)16-24(32)13-19)36-28(38)18-37-27-10-3-2-6-22(27)17-35-37/h2-13,15,17-19,31,38H,14,16H2,1H3,(H,39,40);2-9,11-13,16-18,21,39H,10,14-15H2,1H3;3-14,17-18,29,35H,15-16H2,1-2H3,(H,36,37);2-13,15-17,26H,14,18H2,1H3,(H,33,39)(H,36,38)/t31-;21-;29-;26-/m0100/s1
InChIKeyAOQQNKRKAWNQET-KFCGRDRDSA-N
XLogP26.90
TPSA263.11 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds31
Heavy Atoms156
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002102.28
LogP ≤ 526.90
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze (4R)-4-[3-[3-(1,1-difluoroethyl)phenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)pentan-2-one;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indazol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(2-methylphenyl)-2-pyridinyl]ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-(3-quinolin-3-yl-2-pyridinyl)ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-[3-(1,1-difluoroethyl)phenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)pentan-2-one;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indazol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(2-methylphenyl)-2-pyridinyl]ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-(3-quinolin-3-yl-2-pyridinyl)ethyl]acetamide?
The IUPAC name of (4R)-4-[3-[3-(1,1-difluoroethyl)phenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)pentan-2-one;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indazol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(2-methylphenyl)-2-pyridinyl]ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-(3-quinolin-3-yl-2-pyridinyl)ethyl]acetamide (CID 157181828) is (4R)-4-[3-[3-(1,1-difluoroethyl)phenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)pentan-2-one;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indazol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(2-methylphenyl)-2-pyridinyl]ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-(3-quinolin-3-yl-2-pyridinyl)ethyl]acetamide.
What is the SMILES notation for (4R)-4-[3-[3-(1,1-difluoroethyl)phenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)pentan-2-one;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indazol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(2-methylphenyl)-2-pyridinyl]ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-(3-quinolin-3-yl-2-pyridinyl)ethyl]acetamide?
The canonical SMILES for (4R)-4-[3-[3-(1,1-difluoroethyl)phenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)pentan-2-one;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indazol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(2-methylphenyl)-2-pyridinyl]ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-(3-quinolin-3-yl-2-pyridinyl)ethyl]acetamide is CC(F)(F)c1cccc(-c2cccnc2[C@@H](CC(=O)Cc2c[nH]c3ccc(F)cc23)Cc2cc(F)cc(F)c2)c1.CNC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2ncc3ccccc32)c1.Cc1cc(F)cc(C[C@H](NC(=O)Cc2c[nH]c3ccc(F)cc23)c2ncccc2-c2ccccc2C)c1.Cc1cc(F)cc(C[C@H](NC(=O)Cc2c[nH]c3ccc(F)cc23)c2ncccc2-c2cnc3ccccc3c2)c1.
What is the InChIKey of (4R)-4-[3-[3-(1,1-difluoroethyl)phenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)pentan-2-one;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indazol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(2-methylphenyl)-2-pyridinyl]ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-(3-quinolin-3-yl-2-pyridinyl)ethyl]acetamide?
The InChIKey is AOQQNKRKAWNQET-KFCGRDRDSA-N. The full InChI is InChI=1S/C33H26F2N4O.C32H25F5N2O.C31H27F2N3O.C30H25F2N5O2/c1-20-11-21(13-26(35)12-20)14-31(39-32(40)16-24-19-38-30-9-8-25(34)17-28(24)30)33-27(6-4-10-36-33)23-15-22-5-2-3-7-29(22)37-18-23;1-32(36,37)23-5-2-4-20(13-23)28-6-3-9-38-31(28)21(10-19-11-25(34)16-26(35)12-19)14-27(40)15-22-18-39-30-8-7-24(33)17-29(22)30;1-19-12-21(14-24(33)13-19)15-29(31-26(8-5-11-34-31)25-7-4-3-6-20(25)2)36-30(37)16-22-18-35-28-10-9-23(32)17-27(22)28;1-33-30(39)21-8-4-7-20(15-21)25-9-5-11-34-29(25)26(14-19-12-23(31)16-24(32)13-19)36-28(38)18-37-27-10-3-2-6-22(27)17-35-37/h2-13,15,17-19,31,38H,14,16H2,1H3,(H,39,40);2-9,11-13,16-18,21,39H,10,14-15H2,1H3;3-14,17-18,29,35H,15-16H2,1-2H3,(H,36,37);2-13,15-17,26H,14,18H2,1H3,(H,33,39)(H,36,38)/t31-;21-;29-;26-/m0100/s1.
What are the key properties of (4R)-4-[3-[3-(1,1-difluoroethyl)phenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)pentan-2-one;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indazol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(2-methylphenyl)-2-pyridinyl]ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-(3-quinolin-3-yl-2-pyridinyl)ethyl]acetamide?
(4R)-4-[3-[3-(1,1-difluoroethyl)phenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)pentan-2-one;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indazol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(2-methylphenyl)-2-pyridinyl]ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-(3-quinolin-3-yl-2-pyridinyl)ethyl]acetamide has a molecular weight of 2102.28 g/mol, XLogP of 26.90, 31 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[3-[3-(1,1-difluoroethyl)phenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)pentan-2-one;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indazol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(2-methylphenyl)-2-pyridinyl]ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-(3-quinolin-3-yl-2-pyridinyl)ethyl]acetamide is sourced from PubChem (CID 157181828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).