2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid

C48H44F6N6O6 — CID 160685609

IUPAC2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
SMILESO=C(NC1CC2(C1)CC(C(=O)O)C2)c1cncc2ccn(Cc3ccc(C(F)(F)F)cc3)c12.O=C(NC1CC2(C1)CC(C(=O)O)C2)c1cncc2ccn(Cc3ccc(C(F)(F)F)cc3)c12
InChIInChI=1S/2C24H22F3N3O3/c2*25-24(26,27)17-3-1-14(2-4-17)13-30-6-5-15-11-28-12-19(20(15)30)21(31)29-18-9-23(10-18)7-16(8-23)22(32)33/h2*1-6,11-12,16,18H,7-10,13H2,(H,29,31)(H,32,33)
InChIKeyROSKJXASVUNVHU-UHFFFAOYSA-N
MW914.90 g/mol
LogP8.95
Rot. Bonds10

About 2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid

2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (PubChem CID 160685609) has the molecular formula C48H44F6N6O6 and a molecular weight of 914.90 g/mol. Its IUPAC name is 2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.

Molecular Properties

Compound Name2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
PubChem CID160685609
Molecular FormulaC48H44F6N6O6
Molecular Weight914.90 g/mol
Exact Mass914.32
IUPAC Name2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
SMILESO=C(NC1CC2(C1)CC(C(=O)O)C2)c1cncc2ccn(Cc3ccc(C(F)(F)F)cc3)c12.O=C(NC1CC2(C1)CC(C(=O)O)C2)c1cncc2ccn(Cc3ccc(C(F)(F)F)cc3)c12
InChIInChI=1S/2C24H22F3N3O3/c2*25-24(26,27)17-3-1-14(2-4-17)13-30-6-5-15-11-28-12-19(20(15)30)21(31)29-18-9-23(10-18)7-16(8-23)22(32)33/h2*1-6,11-12,16,18H,7-10,13H2,(H,29,31)(H,32,33)
InChIKeyROSKJXASVUNVHU-UHFFFAOYSA-N
XLogP8.95
TPSA168.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.90
LogP ≤ 58.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(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
2-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[2.3]hexane-5-carboxylic acid
CID 155486123
2-[[1-[(4-tert-butylphenyl)methyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 139578577
2-[[1-[(4-tert-butylphenyl)methyl]-4-chloroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 139578575
N-(6-methylspiro[3.3]heptan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-7-carboxamide
CID 159885813
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-[[8-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,5-a]pyridine-1-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 155390715
ethane;2-[[4-fluoro-1-[(4-phenylphenyl)methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 171566811
(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
(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-cyclopentyloxyphenyl)methyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 139578493

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The IUPAC name of 2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (CID 160685609) is 2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.
What is the SMILES notation for 2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The canonical SMILES for 2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is O=C(NC1CC2(C1)CC(C(=O)O)C2)c1cncc2ccn(Cc3ccc(C(F)(F)F)cc3)c12.O=C(NC1CC2(C1)CC(C(=O)O)C2)c1cncc2ccn(Cc3ccc(C(F)(F)F)cc3)c12.
What is the InChIKey of 2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The InChIKey is ROSKJXASVUNVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H22F3N3O3/c2*25-24(26,27)17-3-1-14(2-4-17)13-30-6-5-15-11-28-12-19(20(15)30)21(31)29-18-9-23(10-18)7-16(8-23)22(32)33/h2*1-6,11-12,16,18H,7-10,13H2,(H,29,31)(H,32,33).
What are the key properties of 2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid has a molecular weight of 914.90 g/mol, XLogP of 8.95, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is sourced from PubChem (CID 160685609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).