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

C26H24F4N2O3 — CID 170209739

IUPAC2-[(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
SMILESC[C@H]1C2(CC(=O)O)CC1(NC(=O)c1cc(F)cc3ccn(Cc4ccc(C(F)(F)F)cc4)c13)[C@H]2C
InChIInChI=1S/C26H24F4N2O3/c1-14-24(11-21(33)34)13-25(14,15(24)2)31-23(35)20-10-19(27)9-17-7-8-32(22(17)20)12-16-3-5-18(6-4-16)26(28,29)30/h3-10,14-15H,11-13H2,1-2H3,(H,31,35)(H,33,34)/t14-,15-,24?,25?/m0/s1
InChIKeyFBRHNVHUORPLKG-OITHXGAXSA-N
MW488.48 g/mol
LogP5.47
Rot. Bonds6

About 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

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 (PubChem CID 170209739) has the molecular formula C26H24F4N2O3 and a molecular weight of 488.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID170209739
Molecular FormulaC26H24F4N2O3
Molecular Weight488.48 g/mol
Exact Mass488.17
IUPAC Name2-[(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
SMILESC[C@H]1C2(CC(=O)O)CC1(NC(=O)c1cc(F)cc3ccn(Cc4ccc(C(F)(F)F)cc4)c13)[C@H]2C
InChIInChI=1S/C26H24F4N2O3/c1-14-24(11-21(33)34)13-25(14,15(24)2)31-23(35)20-10-19(27)9-17-7-8-32(22(17)20)12-16-3-5-18(6-4-16)26(28,29)30/h3-10,14-15H,11-13H2,1-2H3,(H,31,35)(H,33,34)/t14-,15-,24?,25?/m0/s1
InChIKeyFBRHNVHUORPLKG-OITHXGAXSA-N
XLogP5.47
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

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

Analyze 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 with MolForge

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Related Compounds

N-ethylethanamine;4-[1-[[5-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 25003432
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
N-[1-(1-bicyclo[1.1.1]pentanyl)cyclopropyl]-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carboxamide
CID 158072256
4-[1-[[5-(4-methylpiperazin-1-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 176771760
N-(1-methyl-3-propylcyclobutyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carboxamide
CID 170209413
4-[1-[[5-(3,5-difluorophenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 175932810
(3S)-2-[[6-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]-3-methylspiro[3.3]heptane-6-carboxylic acid
CID 155486042
2-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[2.3]hexane-5-carboxylic acid
CID 155486123
2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 160685609
4-[[[5-(3-dimethylphosphorylphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]methyl]benzoic acid
CID 176772063
[4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]phenyl] formate
CID 88552390

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1C2(CC(=O)O)CC1(NC(=O)c1cc(F)cc3ccn(Cc4ccc(C(F)(F)F)cc4)c13)[C@H]2C.
What is the InChIKey of 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?
The InChIKey is FBRHNVHUORPLKG-OITHXGAXSA-N. The full InChI is InChI=1S/C26H24F4N2O3/c1-14-24(11-21(33)34)13-25(14,15(24)2)31-23(35)20-10-19(27)9-17-7-8-32(22(17)20)12-16-3-5-18(6-4-16)26(28,29)30/h3-10,14-15H,11-13H2,1-2H3,(H,31,35)(H,33,34)/t14-,15-,24?,25?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 488.48 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170209739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).