Skip to content

(2R)-3-[[[5-cyano-4-(2-cyanophenyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]methyl]bicyclo[2.2.2]octane-2-carboxylic acid

C31H24F3N5O2 — CID 134322486

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(2R)-3-[[[5-cyano-4-(2-cyanophenyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESN#Cc1ccccc1-c1c(F)c(NCC2C3CCC(CC3)[C@H]2C(=O)O)nc(-c2c[nH]c3c(F)cc(F)cc23)c1C#N
InChIInChI=1S/C31H24F3N5O2/c32-18-9-20-23(14-37-29(20)24(33)10-18)28-21(12-36)26(19-4-2-1-3-17(19)11-35)27(34)30(39-28)38-13-22-15-5-7-16(8-6-15)25(22)31(40)41/h1-4,9-10,14-16,22,25,37H,5-8,13H2,(H,38,39)(H,40,41)/t15?,16?,22?,25-/m1/s1
InChIKeyIIZYYTDVHVFGMY-MTGZXCJISA-N
MW555.56 g/mol
LogP6.61
Rot. Bonds6

About (2R)-3-[[[5-cyano-4-(2-cyanophenyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]methyl]bicyclo[2.2.2]octane-2-carboxylic acid

(2R)-3-[[[5-cyano-4-(2-cyanophenyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]methyl]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 134322486) has the molecular formula C31H24F3N5O2 and a molecular weight of 555.56 g/mol. Its IUPAC name is (2R)-3-[[[5-cyano-4-(2-cyanophenyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]methyl]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-3-[[[5-cyano-4-(2-cyanophenyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID134322486
Molecular FormulaC31H24F3N5O2
Molecular Weight555.56 g/mol
Exact Mass555.19
IUPAC Name(2R)-3-[[[5-cyano-4-(2-cyanophenyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESN#Cc1ccccc1-c1c(F)c(NCC2C3CCC(CC3)[C@H]2C(=O)O)nc(-c2c[nH]c3c(F)cc(F)cc23)c1C#N
InChIInChI=1S/C31H24F3N5O2/c32-18-9-20-23(14-37-29(20)24(33)10-18)28-21(12-36)26(19-4-2-1-3-17(19)11-35)27(34)30(39-28)38-13-22-15-5-7-16(8-6-15)25(22)31(40)41/h1-4,9-10,14-16,22,25,37H,5-8,13H2,(H,38,39)(H,40,41)/t15?,16?,22?,25-/m1/s1
InChIKeyIIZYYTDVHVFGMY-MTGZXCJISA-N
XLogP6.61
TPSA125.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.56
LogP ≤ 56.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-3-[[[5-cyano-4-(2-cyanophenyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]methyl]bicyclo[2.2.2]octane-2-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

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[[5-cyano-4-(2-cyanophenyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2R)-3-[[[5-cyano-4-(2-cyanophenyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]methyl]bicyclo[2.2.2]octane-2-carboxylic acid (CID 134322486) is (2R)-3-[[[5-cyano-4-(2-cyanophenyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]methyl]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2R)-3-[[[5-cyano-4-(2-cyanophenyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2R)-3-[[[5-cyano-4-(2-cyanophenyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]methyl]bicyclo[2.2.2]octane-2-carboxylic acid is N#Cc1ccccc1-c1c(F)c(NCC2C3CCC(CC3)[C@H]2C(=O)O)nc(-c2c[nH]c3c(F)cc(F)cc23)c1C#N.
What is the InChIKey of (2R)-3-[[[5-cyano-4-(2-cyanophenyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is IIZYYTDVHVFGMY-MTGZXCJISA-N. The full InChI is InChI=1S/C31H24F3N5O2/c32-18-9-20-23(14-37-29(20)24(33)10-18)28-21(12-36)26(19-4-2-1-3-17(19)11-35)27(34)30(39-28)38-13-22-15-5-7-16(8-6-15)25(22)31(40)41/h1-4,9-10,14-16,22,25,37H,5-8,13H2,(H,38,39)(H,40,41)/t15?,16?,22?,25-/m1/s1.
What are the key properties of (2R)-3-[[[5-cyano-4-(2-cyanophenyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?
(2R)-3-[[[5-cyano-4-(2-cyanophenyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]methyl]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 555.56 g/mol, XLogP of 6.61, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[[5-cyano-4-(2-cyanophenyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]methyl]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 134322486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.