1-(2,2-difluoroethyl)-N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-oxo-5-(piperidin-1-ylmethyl)pyridine-3-carboxamide

C27H34F2N6O2 — CID 170948614

IUPAC1-(2,2-difluoroethyl)-N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-oxo-5-(piperidin-1-ylmethyl)pyridine-3-carboxamide
SMILESCn1cnnc1CC(C)(C)c1cccc(NC(=O)c2cc(CN3CCCCC3)cn(CC(F)F)c2=O)c1
InChIInChI=1S/C27H34F2N6O2/c1-27(2,14-24-32-30-18-33(24)3)20-8-7-9-21(13-20)31-25(36)22-12-19(15-34-10-5-4-6-11-34)16-35(26(22)37)17-23(28)29/h7-9,12-13,16,18,23H,4-6,10-11,14-15,17H2,1-3H3,(H,31,36)
InChIKeyNAVRPCPLSCKNQR-UHFFFAOYSA-N
MW512.61 g/mol
LogP4.00
Rot. Bonds9

About 1-(2,2-difluoroethyl)-N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-oxo-5-(piperidin-1-ylmethyl)pyridine-3-carboxamide

1-(2,2-difluoroethyl)-N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-oxo-5-(piperidin-1-ylmethyl)pyridine-3-carboxamide (PubChem CID 170948614) has the molecular formula C27H34F2N6O2 and a molecular weight of 512.61 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-oxo-5-(piperidin-1-ylmethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-oxo-5-(piperidin-1-ylmethyl)pyridine-3-carboxamide
PubChem CID170948614
Molecular FormulaC27H34F2N6O2
Molecular Weight512.61 g/mol
Exact Mass512.27
IUPAC Name1-(2,2-difluoroethyl)-N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-oxo-5-(piperidin-1-ylmethyl)pyridine-3-carboxamide
SMILESCn1cnnc1CC(C)(C)c1cccc(NC(=O)c2cc(CN3CCCCC3)cn(CC(F)F)c2=O)c1
InChIInChI=1S/C27H34F2N6O2/c1-27(2,14-24-32-30-18-33(24)3)20-8-7-9-21(13-20)31-25(36)22-12-19(15-34-10-5-4-6-11-34)16-35(26(22)37)17-23(28)29/h7-9,12-13,16,18,23H,4-6,10-11,14-15,17H2,1-3H3,(H,31,36)
InChIKeyNAVRPCPLSCKNQR-UHFFFAOYSA-N
XLogP4.00
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-oxo-5-(piperidin-1-ylmethyl)pyridine-3-carboxamide?
The IUPAC name of 1-(2,2-difluoroethyl)-N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-oxo-5-(piperidin-1-ylmethyl)pyridine-3-carboxamide (CID 170948614) is 1-(2,2-difluoroethyl)-N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-oxo-5-(piperidin-1-ylmethyl)pyridine-3-carboxamide.
What is the SMILES notation for 1-(2,2-difluoroethyl)-N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-oxo-5-(piperidin-1-ylmethyl)pyridine-3-carboxamide?
The canonical SMILES for 1-(2,2-difluoroethyl)-N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-oxo-5-(piperidin-1-ylmethyl)pyridine-3-carboxamide is Cn1cnnc1CC(C)(C)c1cccc(NC(=O)c2cc(CN3CCCCC3)cn(CC(F)F)c2=O)c1.
What is the InChIKey of 1-(2,2-difluoroethyl)-N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-oxo-5-(piperidin-1-ylmethyl)pyridine-3-carboxamide?
The InChIKey is NAVRPCPLSCKNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N6O2/c1-27(2,14-24-32-30-18-33(24)3)20-8-7-9-21(13-20)31-25(36)22-12-19(15-34-10-5-4-6-11-34)16-35(26(22)37)17-23(28)29/h7-9,12-13,16,18,23H,4-6,10-11,14-15,17H2,1-3H3,(H,31,36).
What are the key properties of 1-(2,2-difluoroethyl)-N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-oxo-5-(piperidin-1-ylmethyl)pyridine-3-carboxamide?
1-(2,2-difluoroethyl)-N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-oxo-5-(piperidin-1-ylmethyl)pyridine-3-carboxamide has a molecular weight of 512.61 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-oxo-5-(piperidin-1-ylmethyl)pyridine-3-carboxamide is sourced from PubChem (CID 170948614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).