2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;N-[[6-(difluoromethyl)-5-[2-[1-[(3S)-oxolan-3-yl]-2-[4-(trifluoromethyl)phenyl]indol-5-yl]acetyl]-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide;1-[(3S)-oxolan-3-yl]-2-[4-(trifluoromethyl)phenyl]indol-5-amine

C63H59F12N7O7 — CID 161133018

IUPAC2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;N-[[6-(difluoromethyl)-5-[2-[1-[(3S)-oxolan-3-yl]-2-[4-(trifluoromethyl)phenyl]indol-5-yl]acetyl]-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide;1-[(3S)-oxolan-3-yl]-2-[4-(trifluoromethyl)phenyl]indol-5-amine
SMILESCC(C)(F)C(=O)NCc1cnc(C(F)F)c(C(=O)Cc2ccc3c(c2)cc(-c2ccc(C(F)(F)F)cc2)n3[C@H]2CCOC2)c1.CC(C)(F)C(=O)NCc1cnc(C(F)F)c(C(=O)O)c1.Nc1ccc2c(c1)cc(-c1ccc(C(F)(F)F)cc1)n2[C@H]1CCOC1
InChIInChI=1S/C32H29F6N3O3.C19H17F3N2O.C12H13F3N2O3/c1-31(2,35)30(43)40-16-19-12-24(28(29(33)34)39-15-19)27(42)13-18-3-8-25-21(11-18)14-26(41(25)23-9-10-44-17-23)20-4-6-22(7-5-20)32(36,37)38;20-19(21,22)14-3-1-12(2-4-14)18-10-13-9-15(23)5-6-17(13)24(18)16-7-8-25-11-16;1-12(2,15)11(20)17-5-6-3-7(10(18)19)8(9(13)14)16-4-6/h3-8,11-12,14-15,23,29H,9-10,13,16-17H2,1-2H3,(H,40,43);1-6,9-10,16H,7-8,11,23H2;3-4,9H,5H2,1-2H3,(H,17,20)(H,18,19)/t23-;16-;/m00./s1
InChIKeyUMLCYUUCOZOUET-UNRKINLZSA-N
MW1254.18 g/mol
LogP14.36
Rot. Bonds16

About 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;N-[[6-(difluoromethyl)-5-[2-[1-[(3S)-oxolan-3-yl]-2-[4-(trifluoromethyl)phenyl]indol-5-yl]acetyl]-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide;1-[(3S)-oxolan-3-yl]-2-[4-(trifluoromethyl)phenyl]indol-5-amine

2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;N-[[6-(difluoromethyl)-5-[2-[1-[(3S)-oxolan-3-yl]-2-[4-(trifluoromethyl)phenyl]indol-5-yl]acetyl]-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide;1-[(3S)-oxolan-3-yl]-2-[4-(trifluoromethyl)phenyl]indol-5-amine (PubChem CID 161133018) has the molecular formula C63H59F12N7O7 and a molecular weight of 1254.18 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;N-[[6-(difluoromethyl)-5-[2-[1-[(3S)-oxolan-3-yl]-2-[4-(trifluoromethyl)phenyl]indol-5-yl]acetyl]-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide;1-[(3S)-oxolan-3-yl]-2-[4-(trifluoromethyl)phenyl]indol-5-amine.

Molecular Properties

Compound Name2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;N-[[6-(difluoromethyl)-5-[2-[1-[(3S)-oxolan-3-yl]-2-[4-(trifluoromethyl)phenyl]indol-5-yl]acetyl]-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide;1-[(3S)-oxolan-3-yl]-2-[4-(trifluoromethyl)phenyl]indol-5-amine
PubChem CID161133018
Molecular FormulaC63H59F12N7O7
Molecular Weight1254.18 g/mol
Exact Mass1253.43
IUPAC Name2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;N-[[6-(difluoromethyl)-5-[2-[1-[(3S)-oxolan-3-yl]-2-[4-(trifluoromethyl)phenyl]indol-5-yl]acetyl]-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide;1-[(3S)-oxolan-3-yl]-2-[4-(trifluoromethyl)phenyl]indol-5-amine
SMILESCC(C)(F)C(=O)NCc1cnc(C(F)F)c(C(=O)Cc2ccc3c(c2)cc(-c2ccc(C(F)(F)F)cc2)n3[C@H]2CCOC2)c1.CC(C)(F)C(=O)NCc1cnc(C(F)F)c(C(=O)O)c1.Nc1ccc2c(c1)cc(-c1ccc(C(F)(F)F)cc1)n2[C@H]1CCOC1
InChIInChI=1S/C32H29F6N3O3.C19H17F3N2O.C12H13F3N2O3/c1-31(2,35)30(43)40-16-19-12-24(28(29(33)34)39-15-19)27(42)13-18-3-8-25-21(11-18)14-26(41(25)23-9-10-44-17-23)20-4-6-22(7-5-20)32(36,37)38;20-19(21,22)14-3-1-12(2-4-14)18-10-13-9-15(23)5-6-17(13)24(18)16-7-8-25-11-16;1-12(2,15)11(20)17-5-6-3-7(10(18)19)8(9(13)14)16-4-6/h3-8,11-12,14-15,23,29H,9-10,13,16-17H2,1-2H3,(H,40,43);1-6,9-10,16H,7-8,11,23H2;3-4,9H,5H2,1-2H3,(H,17,20)(H,18,19)/t23-;16-;/m00./s1
InChIKeyUMLCYUUCOZOUET-UNRKINLZSA-N
XLogP14.36
TPSA192.69 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001254.18
LogP ≤ 514.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;N-[[6-(difluoromethyl)-5-[2-[1-[(3S)-oxolan-3-yl]-2-[4-(trifluoromethyl)phenyl]indol-5-yl]acetyl]-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide;1-[(3S)-oxolan-3-yl]-2-[4-(trifluoromethyl)phenyl]indol-5-amine with MolForge

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Related Compounds

1-(3-((4-(Piperidin-1-yl)-2-(4-((3-(trifluoromethyl)benzyl)carbamoyl)pyridin-2-yl)phenyl)carbamoyl)benzyl)-1H-indole-4-carboxylic acid
CID 66588121
methyl 4-[(1S)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
CID 157487557
methyl 4-[(1S)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoate;methyl 1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carboxylate;1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carboxylic acid
CID 157721119
2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;bis(N-[[6-(difluoromethyl)-5-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-5-yl]acetyl]-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide);2-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-5-amine
CID 157916508
2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;N-[[6-(difluoromethyl)-5-[2-[1-(2-methoxyethyl)-2-[4-(trifluoromethyl)phenyl]indol-5-yl]acetyl]-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide;1-iodo-4-(trifluoromethyl)benzene;1-(2-methoxyethyl)-5-nitroindole;1-(2-methoxyethyl)-5-nitro-2-[4-(trifluoromethyl)phenyl]indole;bis(1-(2-methoxyethyl)-2-[4-(trifluoromethyl)phenyl]indol-5-amine)
CID 157924951
ethyl 2-aminoacetate;ethyl 2-(1H-indole-5-carbonylamino)acetate;2-(1H-indole-5-carbonylamino)acetic acid;1H-indole-5-carboxylic acid;N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-1H-indole-5-carboxamide;piperazin-1-yl-[2-(trifluoromethyl)phenyl]methanone;dihydrochloride
CID 158264635
2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;bis(N-[[6-(difluoromethyl)-5-[2-[1-methyl-2-[4-(trifluoromethyl)phenyl]indol-5-yl]acetyl]-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide);1-methyl-2-[4-(trifluoromethyl)phenyl]indol-5-amine
CID 158388788
2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylic acid;bis(N-[[6-(difluoromethyl)-5-[2-[1-methyl-2-[4-(trifluoromethyl)phenyl]indol-5-yl]acetyl]-3-pyridinyl]methyl]-2-methylpropanamide);1-iodo-4-(trifluoromethyl)benzene;1-methyl-5-nitroindole;1-methyl-5-nitro-2-[4-(trifluoromethyl)phenyl]indole;bis(1-methyl-2-[4-(trifluoromethyl)phenyl]indol-5-amine)
CID 158468212
6-amino-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-1-one;bis(6-[2-[2-(difluoromethyl)-5-(4-fluoro-4-methyl-3-oxopentyl)-3-pyridinyl]-2-oxoethyl]-2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-one);2-(1-fluoroethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid
CID 158863271
2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;N-[[6-(difluoromethyl)-5-[2-[1-(oxolan-3-yl)-2-[4-(trifluoromethyl)phenyl]indol-5-yl]acetyl]-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide;bis(1-(oxolan-3-yl)-2-[4-(trifluoromethyl)phenyl]indol-5-amine)
CID 158969064
4-[5-(Dimethylamino)-6-(trifluoromethyl)indol-1-yl]-2-ethylbenzoic acid;4-[3-formyl-5-(methylamino)-6-(trifluoromethyl)indol-1-yl]benzoic acid
CID 159349789
tert-butyl 3-[2-[2-[4-(1H-indol-4-yl)-4-oxobutoxy]ethoxy]ethoxy]propanoate;N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxamide;1H-indole-4-carboxylic acid
CID 159540648

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;N-[[6-(difluoromethyl)-5-[2-[1-[(3S)-oxolan-3-yl]-2-[4-(trifluoromethyl)phenyl]indol-5-yl]acetyl]-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide;1-[(3S)-oxolan-3-yl]-2-[4-(trifluoromethyl)phenyl]indol-5-amine?
The IUPAC name of 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;N-[[6-(difluoromethyl)-5-[2-[1-[(3S)-oxolan-3-yl]-2-[4-(trifluoromethyl)phenyl]indol-5-yl]acetyl]-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide;1-[(3S)-oxolan-3-yl]-2-[4-(trifluoromethyl)phenyl]indol-5-amine (CID 161133018) is 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;N-[[6-(difluoromethyl)-5-[2-[1-[(3S)-oxolan-3-yl]-2-[4-(trifluoromethyl)phenyl]indol-5-yl]acetyl]-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide;1-[(3S)-oxolan-3-yl]-2-[4-(trifluoromethyl)phenyl]indol-5-amine.
What is the SMILES notation for 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;N-[[6-(difluoromethyl)-5-[2-[1-[(3S)-oxolan-3-yl]-2-[4-(trifluoromethyl)phenyl]indol-5-yl]acetyl]-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide;1-[(3S)-oxolan-3-yl]-2-[4-(trifluoromethyl)phenyl]indol-5-amine?
The canonical SMILES for 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;N-[[6-(difluoromethyl)-5-[2-[1-[(3S)-oxolan-3-yl]-2-[4-(trifluoromethyl)phenyl]indol-5-yl]acetyl]-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide;1-[(3S)-oxolan-3-yl]-2-[4-(trifluoromethyl)phenyl]indol-5-amine is CC(C)(F)C(=O)NCc1cnc(C(F)F)c(C(=O)Cc2ccc3c(c2)cc(-c2ccc(C(F)(F)F)cc2)n3[C@H]2CCOC2)c1.CC(C)(F)C(=O)NCc1cnc(C(F)F)c(C(=O)O)c1.Nc1ccc2c(c1)cc(-c1ccc(C(F)(F)F)cc1)n2[C@H]1CCOC1.
What is the InChIKey of 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;N-[[6-(difluoromethyl)-5-[2-[1-[(3S)-oxolan-3-yl]-2-[4-(trifluoromethyl)phenyl]indol-5-yl]acetyl]-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide;1-[(3S)-oxolan-3-yl]-2-[4-(trifluoromethyl)phenyl]indol-5-amine?
The InChIKey is UMLCYUUCOZOUET-UNRKINLZSA-N. The full InChI is InChI=1S/C32H29F6N3O3.C19H17F3N2O.C12H13F3N2O3/c1-31(2,35)30(43)40-16-19-12-24(28(29(33)34)39-15-19)27(42)13-18-3-8-25-21(11-18)14-26(41(25)23-9-10-44-17-23)20-4-6-22(7-5-20)32(36,37)38;20-19(21,22)14-3-1-12(2-4-14)18-10-13-9-15(23)5-6-17(13)24(18)16-7-8-25-11-16;1-12(2,15)11(20)17-5-6-3-7(10(18)19)8(9(13)14)16-4-6/h3-8,11-12,14-15,23,29H,9-10,13,16-17H2,1-2H3,(H,40,43);1-6,9-10,16H,7-8,11,23H2;3-4,9H,5H2,1-2H3,(H,17,20)(H,18,19)/t23-;16-;/m00./s1.
What are the key properties of 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;N-[[6-(difluoromethyl)-5-[2-[1-[(3S)-oxolan-3-yl]-2-[4-(trifluoromethyl)phenyl]indol-5-yl]acetyl]-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide;1-[(3S)-oxolan-3-yl]-2-[4-(trifluoromethyl)phenyl]indol-5-amine?
2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;N-[[6-(difluoromethyl)-5-[2-[1-[(3S)-oxolan-3-yl]-2-[4-(trifluoromethyl)phenyl]indol-5-yl]acetyl]-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide;1-[(3S)-oxolan-3-yl]-2-[4-(trifluoromethyl)phenyl]indol-5-amine has a molecular weight of 1254.18 g/mol, XLogP of 14.36, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;N-[[6-(difluoromethyl)-5-[2-[1-[(3S)-oxolan-3-yl]-2-[4-(trifluoromethyl)phenyl]indol-5-yl]acetyl]-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide;1-[(3S)-oxolan-3-yl]-2-[4-(trifluoromethyl)phenyl]indol-5-amine is sourced from PubChem (CID 161133018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).