2-[[4-[5-amino-6-[(3R)-3-aminopiperidin-1-yl]pyrazin-2-yl]phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide

C31H32FN9O — CID 67086088

IUPAC2-[[4-[5-amino-6-[(3R)-3-aminopiperidin-1-yl]pyrazin-2-yl]phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
SMILESC[C@H](NC(=O)c1cc(C#N)cnc1NCc1ccc(-c2cnc(N)c(N3CCC[C@@H](N)C3)n2)cc1)c1ccc(F)cc1
InChIInChI=1S/C31H32FN9O/c1-19(22-8-10-24(32)11-9-22)39-31(42)26-13-21(14-33)16-38-29(26)37-15-20-4-6-23(7-5-20)27-17-36-28(35)30(40-27)41-12-2-3-25(34)18-41/h4-11,13,16-17,19,25H,2-3,12,15,18,34H2,1H3,(H2,35,36)(H,37,38)(H,39,42)/t19-,25+/m0/s1
InChIKeyHVBPILDNENJTNN-UQBPGWFLSA-N
MW565.66 g/mol
LogP4.16
Rot. Bonds8

About 2-[[4-[5-amino-6-[(3R)-3-aminopiperidin-1-yl]pyrazin-2-yl]phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide

2-[[4-[5-amino-6-[(3R)-3-aminopiperidin-1-yl]pyrazin-2-yl]phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide (PubChem CID 67086088) has the molecular formula C31H32FN9O and a molecular weight of 565.66 g/mol. Its IUPAC name is 2-[[4-[5-amino-6-[(3R)-3-aminopiperidin-1-yl]pyrazin-2-yl]phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[4-[5-amino-6-[(3R)-3-aminopiperidin-1-yl]pyrazin-2-yl]phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
PubChem CID67086088
Molecular FormulaC31H32FN9O
Molecular Weight565.66 g/mol
Exact Mass565.27
IUPAC Name2-[[4-[5-amino-6-[(3R)-3-aminopiperidin-1-yl]pyrazin-2-yl]phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
SMILESC[C@H](NC(=O)c1cc(C#N)cnc1NCc1ccc(-c2cnc(N)c(N3CCC[C@@H](N)C3)n2)cc1)c1ccc(F)cc1
InChIInChI=1S/C31H32FN9O/c1-19(22-8-10-24(32)11-9-22)39-31(42)26-13-21(14-33)16-38-29(26)37-15-20-4-6-23(7-5-20)27-17-36-28(35)30(40-27)41-12-2-3-25(34)18-41/h4-11,13,16-17,19,25H,2-3,12,15,18,34H2,1H3,(H2,35,36)(H,37,38)(H,39,42)/t19-,25+/m0/s1
InChIKeyHVBPILDNENJTNN-UQBPGWFLSA-N
XLogP4.16
TPSA158.87 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.66
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[[4-[5-amino-6-[(3R)-3-aminopiperidin-1-yl]pyrazin-2-yl]phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide 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 2-[[4-[5-amino-6-[(3R)-3-aminopiperidin-1-yl]pyrazin-2-yl]phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?
The IUPAC name of 2-[[4-[5-amino-6-[(3R)-3-aminopiperidin-1-yl]pyrazin-2-yl]phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide (CID 67086088) is 2-[[4-[5-amino-6-[(3R)-3-aminopiperidin-1-yl]pyrazin-2-yl]phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[[4-[5-amino-6-[(3R)-3-aminopiperidin-1-yl]pyrazin-2-yl]phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[[4-[5-amino-6-[(3R)-3-aminopiperidin-1-yl]pyrazin-2-yl]phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide is C[C@H](NC(=O)c1cc(C#N)cnc1NCc1ccc(-c2cnc(N)c(N3CCC[C@@H](N)C3)n2)cc1)c1ccc(F)cc1.
What is the InChIKey of 2-[[4-[5-amino-6-[(3R)-3-aminopiperidin-1-yl]pyrazin-2-yl]phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?
The InChIKey is HVBPILDNENJTNN-UQBPGWFLSA-N. The full InChI is InChI=1S/C31H32FN9O/c1-19(22-8-10-24(32)11-9-22)39-31(42)26-13-21(14-33)16-38-29(26)37-15-20-4-6-23(7-5-20)27-17-36-28(35)30(40-27)41-12-2-3-25(34)18-41/h4-11,13,16-17,19,25H,2-3,12,15,18,34H2,1H3,(H2,35,36)(H,37,38)(H,39,42)/t19-,25+/m0/s1.
What are the key properties of 2-[[4-[5-amino-6-[(3R)-3-aminopiperidin-1-yl]pyrazin-2-yl]phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?
2-[[4-[5-amino-6-[(3R)-3-aminopiperidin-1-yl]pyrazin-2-yl]phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide has a molecular weight of 565.66 g/mol, XLogP of 4.16, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[5-amino-6-[(3R)-3-aminopiperidin-1-yl]pyrazin-2-yl]phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 67086088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).