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

C86H76F18N10O7 — CID 158388788

IUPAC2-(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
SMILESCC(C)(F)C(=O)NCc1cnc(C(F)F)c(C(=O)O)c1.Cn1c(-c2ccc(C(F)(F)F)cc2)cc2cc(CC(=O)c3cc(CNC(=O)C(C)(C)F)cnc3C(F)F)ccc21.Cn1c(-c2ccc(C(F)(F)F)cc2)cc2cc(CC(=O)c3cc(CNC(=O)C(C)(C)F)cnc3C(F)F)ccc21.Cn1c(-c2ccc(C(F)(F)F)cc2)cc2cc(N)ccc21
InChIInChI=1S/2C29H25F6N3O2.C16H13F3N2.C12H13F3N2O3/c2*1-28(2,32)27(40)37-15-17-11-21(25(26(30)31)36-14-17)24(39)12-16-4-9-22-19(10-16)13-23(38(22)3)18-5-7-20(8-6-18)29(33,34)35;1-21-14-7-6-13(20)8-11(14)9-15(21)10-2-4-12(5-3-10)16(17,18)19;1-12(2,15)11(20)17-5-6-3-7(10(18)19)8(9(13)14)16-4-6/h2*4-11,13-14,26H,12,15H2,1-3H3,(H,37,40);2-9H,20H2,1H3;3-4,9H,5H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyGWRNIBHFUWLLBK-UHFFFAOYSA-N
MW1703.58 g/mol
LogP20.50
Rot. Bonds22

About 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

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 (PubChem CID 158388788) has the molecular formula C86H76F18N10O7 and a molecular weight of 1703.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID158388788
Molecular FormulaC86H76F18N10O7
Molecular Weight1703.58 g/mol
Exact Mass1702.56
IUPAC Name2-(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
SMILESCC(C)(F)C(=O)NCc1cnc(C(F)F)c(C(=O)O)c1.Cn1c(-c2ccc(C(F)(F)F)cc2)cc2cc(CC(=O)c3cc(CNC(=O)C(C)(C)F)cnc3C(F)F)ccc21.Cn1c(-c2ccc(C(F)(F)F)cc2)cc2cc(CC(=O)c3cc(CNC(=O)C(C)(C)F)cnc3C(F)F)ccc21.Cn1c(-c2ccc(C(F)(F)F)cc2)cc2cc(N)ccc21
InChIInChI=1S/2C29H25F6N3O2.C16H13F3N2.C12H13F3N2O3/c2*1-28(2,32)27(40)37-15-17-11-21(25(26(30)31)36-14-17)24(39)12-16-4-9-22-19(10-16)13-23(38(22)3)18-5-7-20(8-6-18)29(33,34)35;1-21-14-7-6-13(20)8-11(14)9-15(21)10-2-4-12(5-3-10)16(17,18)19;1-12(2,15)11(20)17-5-6-3-7(10(18)19)8(9(13)14)16-4-6/h2*4-11,13-14,26H,12,15H2,1-3H3,(H,37,40);2-9H,20H2,1H3;3-4,9H,5H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyGWRNIBHFUWLLBK-UHFFFAOYSA-N
XLogP20.50
TPSA238.22 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001703.58
LogP ≤ 520.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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;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 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
2-methyl-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 88438978
5-(4-benzylpiperidine-1-carbonyl)-1H-indole-3-carboxylic acid;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2,2,2-trifluoroethanone;5-(4-benzylpiperidine-1-carbonyl)-N-methylidene-1H-indole-3-carboxamide;(4-benzylpiperidin-1-yl)-(1H-indol-5-yl)methanone
CID 91147509
1-[[3-[[2-[(1Z,3E)-1-(methylideneamino)-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]penta-1,3-dienyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methyl]indole-4-carboxylic acid
CID 126562270
2-[2-[(3-acetylbenzoyl)amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide;methane;3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid
CID 157109535
N-(3-acetyl-5-cyclopropyl-2-pyridinyl)-2,2,2-trifluoro-N-(1H-indol-5-yl)acetamide;5-cyclopropyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]methyl]pyridine-3-carboxylic acid
CID 157123178
2-[2-[(3-acetylbenzoyl)amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide;3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid
CID 157267737
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
5-(4-benzylpiperidine-1-carbonyl)-1H-indole-3-carboxylic acid;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]ethanone;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2,2,2-trifluoroethanone;(4-benzylpiperidin-1-yl)-(1H-indol-5-yl)methanone
CID 157792691
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(F)C(=O)NCc1cnc(C(F)F)c(C(=O)O)c1.Cn1c(-c2ccc(C(F)(F)F)cc2)cc2cc(CC(=O)c3cc(CNC(=O)C(C)(C)F)cnc3C(F)F)ccc21.Cn1c(-c2ccc(C(F)(F)F)cc2)cc2cc(CC(=O)c3cc(CNC(=O)C(C)(C)F)cnc3C(F)F)ccc21.Cn1c(-c2ccc(C(F)(F)F)cc2)cc2cc(N)ccc21.
What is the InChIKey of 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?
The InChIKey is GWRNIBHFUWLLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H25F6N3O2.C16H13F3N2.C12H13F3N2O3/c2*1-28(2,32)27(40)37-15-17-11-21(25(26(30)31)36-14-17)24(39)12-16-4-9-22-19(10-16)13-23(38(22)3)18-5-7-20(8-6-18)29(33,34)35;1-21-14-7-6-13(20)8-11(14)9-15(21)10-2-4-12(5-3-10)16(17,18)19;1-12(2,15)11(20)17-5-6-3-7(10(18)19)8(9(13)14)16-4-6/h2*4-11,13-14,26H,12,15H2,1-3H3,(H,37,40);2-9H,20H2,1H3;3-4,9H,5H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of 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?
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 has a molecular weight of 1703.58 g/mol, XLogP of 20.50, 22 rotatable bonds, 5 hydrogen bond donors, and 13 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;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 is sourced from PubChem (CID 158388788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).