N-[3-[3-cyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-cyclopropyl-4-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]pyridine-2-carboxamide

C31H35F2N7O — CID 166498588

IUPACN-[3-[3-cyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-cyclopropyl-4-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]pyridine-2-carboxamide
SMILESC[C@@H]1CN(Cc2cc(C(=O)Nc3cccc(C4(Cc5nncn5C)CC(C#N)C4)c3)nc(C3CC3)c2)CCC1(F)F
InChIInChI=1S/C31H35F2N7O/c1-20-17-40(9-8-31(20,32)33)18-21-10-26(23-6-7-23)37-27(11-21)29(41)36-25-5-3-4-24(12-25)30(13-22(14-30)16-34)15-28-38-35-19-39(28)2/h3-5,10-12,19-20,22-23H,6-9,13-15,17-18H2,1-2H3,(H,36,41)/t20-,22?,30?/m1/s1
InChIKeyJMQQLFKIYXFFLE-WHPQMTHHSA-N
MW559.67 g/mol
LogP5.23
Rot. Bonds8

About N-[3-[3-cyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-cyclopropyl-4-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]pyridine-2-carboxamide

N-[3-[3-cyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-cyclopropyl-4-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]pyridine-2-carboxamide (PubChem CID 166498588) has the molecular formula C31H35F2N7O and a molecular weight of 559.67 g/mol. Its IUPAC name is N-[3-[3-cyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-cyclopropyl-4-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[3-cyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-cyclopropyl-4-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]pyridine-2-carboxamide
PubChem CID166498588
Molecular FormulaC31H35F2N7O
Molecular Weight559.67 g/mol
Exact Mass559.29
IUPAC NameN-[3-[3-cyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-cyclopropyl-4-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]pyridine-2-carboxamide
SMILESC[C@@H]1CN(Cc2cc(C(=O)Nc3cccc(C4(Cc5nncn5C)CC(C#N)C4)c3)nc(C3CC3)c2)CCC1(F)F
InChIInChI=1S/C31H35F2N7O/c1-20-17-40(9-8-31(20,32)33)18-21-10-26(23-6-7-23)37-27(11-21)29(41)36-25-5-3-4-24(12-25)30(13-22(14-30)16-34)15-28-38-35-19-39(28)2/h3-5,10-12,19-20,22-23H,6-9,13-15,17-18H2,1-2H3,(H,36,41)/t20-,22?,30?/m1/s1
InChIKeyJMQQLFKIYXFFLE-WHPQMTHHSA-N
XLogP5.23
TPSA99.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.67
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-cyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-cyclopropyl-4-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]pyridine-2-carboxamide?
The IUPAC name of N-[3-[3-cyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-cyclopropyl-4-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]pyridine-2-carboxamide (CID 166498588) is N-[3-[3-cyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-cyclopropyl-4-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[3-[3-cyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-cyclopropyl-4-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]pyridine-2-carboxamide?
The canonical SMILES for N-[3-[3-cyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-cyclopropyl-4-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]pyridine-2-carboxamide is C[C@@H]1CN(Cc2cc(C(=O)Nc3cccc(C4(Cc5nncn5C)CC(C#N)C4)c3)nc(C3CC3)c2)CCC1(F)F.
What is the InChIKey of N-[3-[3-cyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-cyclopropyl-4-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]pyridine-2-carboxamide?
The InChIKey is JMQQLFKIYXFFLE-WHPQMTHHSA-N. The full InChI is InChI=1S/C31H35F2N7O/c1-20-17-40(9-8-31(20,32)33)18-21-10-26(23-6-7-23)37-27(11-21)29(41)36-25-5-3-4-24(12-25)30(13-22(14-30)16-34)15-28-38-35-19-39(28)2/h3-5,10-12,19-20,22-23H,6-9,13-15,17-18H2,1-2H3,(H,36,41)/t20-,22?,30?/m1/s1.
What are the key properties of N-[3-[3-cyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-cyclopropyl-4-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]pyridine-2-carboxamide?
N-[3-[3-cyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-cyclopropyl-4-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]pyridine-2-carboxamide has a molecular weight of 559.67 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-cyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-cyclopropyl-4-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 166498588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).