(3S)-2-[[6-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]-3-methylspiro[3.3]heptane-6-carboxylic acid

C26H24F4N2O3 — CID 155486042

IUPAC(3S)-2-[[6-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]-3-methylspiro[3.3]heptane-6-carboxylic acid
SMILESC[C@@H]1C(NC(=O)c2c(F)ccc3ccn(Cc4ccc(C(F)(F)F)cc4)c23)CC12CC(C(=O)O)C2
InChIInChI=1S/C26H24F4N2O3/c1-14-20(12-25(14)10-17(11-25)24(34)35)31-23(33)21-19(27)7-4-16-8-9-32(22(16)21)13-15-2-5-18(6-3-15)26(28,29)30/h2-9,14,17,20H,10-13H2,1H3,(H,31,33)(H,34,35)/t14-,17?,20?,25?/m1/s1
InChIKeyNZALSALTHZEBBM-DJCYXSJLSA-N
MW488.48 g/mol
LogP5.47
Rot. Bonds5

About (3S)-2-[[6-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]-3-methylspiro[3.3]heptane-6-carboxylic acid

(3S)-2-[[6-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]-3-methylspiro[3.3]heptane-6-carboxylic acid (PubChem CID 155486042) has the molecular formula C26H24F4N2O3 and a molecular weight of 488.48 g/mol. Its IUPAC name is (3S)-2-[[6-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]-3-methylspiro[3.3]heptane-6-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[[6-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]-3-methylspiro[3.3]heptane-6-carboxylic acid
PubChem CID155486042
Molecular FormulaC26H24F4N2O3
Molecular Weight488.48 g/mol
Exact Mass488.17
IUPAC Name(3S)-2-[[6-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]-3-methylspiro[3.3]heptane-6-carboxylic acid
SMILESC[C@@H]1C(NC(=O)c2c(F)ccc3ccn(Cc4ccc(C(F)(F)F)cc4)c23)CC12CC(C(=O)O)C2
InChIInChI=1S/C26H24F4N2O3/c1-14-20(12-25(14)10-17(11-25)24(34)35)31-23(33)21-19(27)7-4-16-8-9-32(22(16)21)13-15-2-5-18(6-3-15)26(28,29)30/h2-9,14,17,20H,10-13H2,1H3,(H,31,33)(H,34,35)/t14-,17?,20?,25?/m1/s1
InChIKeyNZALSALTHZEBBM-DJCYXSJLSA-N
XLogP5.47
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.48
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[2.3]hexane-5-carboxylic acid
CID 155486123
(3S)-6-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridine-7-carbonyl]amino]tricyclo[3.2.1.01,5]octane-3-carboxylic acid
CID 166888976
2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 160685609
2-[[1-[(4-tert-butylphenyl)methyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 139578577
tris(4-fluoro-N-(6-methylspiro[3.3]heptan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carboxamide);tris(5-fluoro-N-(6-methylspiro[3.3]heptan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carboxamide)
CID 158382820
5-chloro-N-cyclopropyl-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carboxamide
CID 175347600
2-[(2S,4S)-3-[[5-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]-2,4-dimethyl-1-bicyclo[1.1.1]pentanyl]acetic acid
CID 170209739
N-(1-methyl-3-propylcyclobutyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carboxamide
CID 170209413
(2R)-2-[[3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridine-7-carbonyl]amino]cyclobutyl]methyl]butanoic acid
CID 166889366
N-(6-methylspiro[3.3]heptan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-7-carboxamide
CID 159885813
N-[1-(1-bicyclo[1.1.1]pentanyl)cyclopropyl]-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carboxamide
CID 158072256
(3R,4S,5S)-8-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-7-carbonyl]amino]tetracyclo[3.3.0.01,6.03,6]octane-4-carboxylic acid
CID 162609867

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[[6-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]-3-methylspiro[3.3]heptane-6-carboxylic acid?
The IUPAC name of (3S)-2-[[6-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]-3-methylspiro[3.3]heptane-6-carboxylic acid (CID 155486042) is (3S)-2-[[6-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]-3-methylspiro[3.3]heptane-6-carboxylic acid.
What is the SMILES notation for (3S)-2-[[6-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]-3-methylspiro[3.3]heptane-6-carboxylic acid?
The canonical SMILES for (3S)-2-[[6-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]-3-methylspiro[3.3]heptane-6-carboxylic acid is C[C@@H]1C(NC(=O)c2c(F)ccc3ccn(Cc4ccc(C(F)(F)F)cc4)c23)CC12CC(C(=O)O)C2.
What is the InChIKey of (3S)-2-[[6-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]-3-methylspiro[3.3]heptane-6-carboxylic acid?
The InChIKey is NZALSALTHZEBBM-DJCYXSJLSA-N. The full InChI is InChI=1S/C26H24F4N2O3/c1-14-20(12-25(14)10-17(11-25)24(34)35)31-23(33)21-19(27)7-4-16-8-9-32(22(16)21)13-15-2-5-18(6-3-15)26(28,29)30/h2-9,14,17,20H,10-13H2,1H3,(H,31,33)(H,34,35)/t14-,17?,20?,25?/m1/s1.
What are the key properties of (3S)-2-[[6-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]-3-methylspiro[3.3]heptane-6-carboxylic acid?
(3S)-2-[[6-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]-3-methylspiro[3.3]heptane-6-carboxylic acid has a molecular weight of 488.48 g/mol, XLogP of 5.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[[6-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]-3-methylspiro[3.3]heptane-6-carboxylic acid is sourced from PubChem (CID 155486042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).