N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide

C31H32F2N6O2 — CID 66710477

IUPACN-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide
SMILESN#Cc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCN(Cc5cc(F)cc(F)c5)CC4)cn3)CC2)cc1
InChIInChI=1S/C31H32F2N6O2/c32-26-15-24(16-27(33)17-26)21-38-11-13-39(14-12-38)31(41)25-5-6-29(35-19-25)30(40)36-28-7-9-37(10-8-28)20-23-3-1-22(18-34)2-4-23/h1-6,15-17,19,28H,7-14,20-21H2,(H,36,40)
InChIKeyPXNMSZNSQODFJQ-UHFFFAOYSA-N
MW558.63 g/mol
LogP3.58
Rot. Bonds7

About N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide

N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide (PubChem CID 66710477) has the molecular formula C31H32F2N6O2 and a molecular weight of 558.63 g/mol. Its IUPAC name is N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide
PubChem CID66710477
Molecular FormulaC31H32F2N6O2
Molecular Weight558.63 g/mol
Exact Mass558.26
IUPAC NameN-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide
SMILESN#Cc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCN(Cc5cc(F)cc(F)c5)CC4)cn3)CC2)cc1
InChIInChI=1S/C31H32F2N6O2/c32-26-15-24(16-27(33)17-26)21-38-11-13-39(14-12-38)31(41)25-5-6-29(35-19-25)30(40)36-28-7-9-37(10-8-28)20-23-3-1-22(18-34)2-4-23/h1-6,15-17,19,28H,7-14,20-21H2,(H,36,40)
InChIKeyPXNMSZNSQODFJQ-UHFFFAOYSA-N
XLogP3.58
TPSA92.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.63
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide?
The IUPAC name of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide (CID 66710477) is N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide?
The canonical SMILES for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide is N#Cc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCN(Cc5cc(F)cc(F)c5)CC4)cn3)CC2)cc1.
What is the InChIKey of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide?
The InChIKey is PXNMSZNSQODFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N6O2/c32-26-15-24(16-27(33)17-26)21-38-11-13-39(14-12-38)31(41)25-5-6-29(35-19-25)30(40)36-28-7-9-37(10-8-28)20-23-3-1-22(18-34)2-4-23/h1-6,15-17,19,28H,7-14,20-21H2,(H,36,40).
What are the key properties of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide?
N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide has a molecular weight of 558.63 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide is sourced from PubChem (CID 66710477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).