(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

C25H20F3N3O3 — CID 162609867

IUPAC(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
SMILESO=C(NC1CC23[C@@H]4CC12[C@H]3[C@H]4C(=O)O)c1cncc2ccn(Cc3ccc(C(F)(F)F)cc3)c12
InChIInChI=1S/C25H20F3N3O3/c26-25(27,28)14-3-1-12(2-4-14)11-31-6-5-13-9-29-10-15(19(13)31)21(32)30-17-8-23-16-7-24(17,23)20(23)18(16)22(33)34/h1-6,9-10,16-18,20H,7-8,11H2,(H,30,32)(H,33,34)/t16-,17?,18+,20+,23?,24?/m1/s1
InChIKeyYXWYEXFJNFAWHC-WKBYMNBSSA-N
MW467.45 g/mol
LogP3.94
Rot. Bonds5

About (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

(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 (PubChem CID 162609867) has the molecular formula C25H20F3N3O3 and a molecular weight of 467.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162609867
Molecular FormulaC25H20F3N3O3
Molecular Weight467.45 g/mol
Exact Mass467.15
IUPAC Name(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
SMILESO=C(NC1CC23[C@@H]4CC12[C@H]3[C@H]4C(=O)O)c1cncc2ccn(Cc3ccc(C(F)(F)F)cc3)c12
InChIInChI=1S/C25H20F3N3O3/c26-25(27,28)14-3-1-12(2-4-14)11-31-6-5-13-9-29-10-15(19(13)31)21(32)30-17-8-23-16-7-24(17,23)20(23)18(16)22(33)34/h1-6,9-10,16-18,20H,7-8,11H2,(H,30,32)(H,33,34)/t16-,17?,18+,20+,23?,24?/m1/s1
InChIKeyYXWYEXFJNFAWHC-WKBYMNBSSA-N
XLogP3.94
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.45
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[2.3]hexane-5-carboxylic acid
CID 155486123
5-chloro-N-cyclopropyl-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carboxamide
CID 175347600
(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
N-(1-methyl-3-propylcyclobutyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carboxamide
CID 170209413
N-[1-(1-bicyclo[1.1.1]pentanyl)cyclopropyl]-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carboxamide
CID 158072256
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
(3S)-2-[[6-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]-3-methylspiro[3.3]heptane-6-carboxylic acid
CID 155486042
N-(6-methylspiro[3.3]heptan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-7-carboxamide
CID 159885813
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
(2R)-2-[[3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridine-7-carbonyl]amino]cyclobutyl]methyl]butanoic acid
CID 166889366
4-[1-[[5-(4-methylpiperazin-1-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 176771760

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(NC1CC23[C@@H]4CC12[C@H]3[C@H]4C(=O)O)c1cncc2ccn(Cc3ccc(C(F)(F)F)cc3)c12.
What is the InChIKey of (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?
The InChIKey is YXWYEXFJNFAWHC-WKBYMNBSSA-N. The full InChI is InChI=1S/C25H20F3N3O3/c26-25(27,28)14-3-1-12(2-4-14)11-31-6-5-13-9-29-10-15(19(13)31)21(32)30-17-8-23-16-7-24(17,23)20(23)18(16)22(33)34/h1-6,9-10,16-18,20H,7-8,11H2,(H,30,32)(H,33,34)/t16-,17?,18+,20+,23?,24?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 467.45 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162609867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).