N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrazol-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide

C35H35N7O3 — CID 66710667

IUPACN-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrazol-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide
SMILESN#Cc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCC(C(=O)c5ccc(-n6cccn6)cc5)CC4)nc3)CC2)cc1
InChIInChI=1S/C35H35N7O3/c36-22-25-2-4-26(5-3-25)24-40-18-14-30(15-19-40)39-34(44)29-8-11-32(37-23-29)35(45)41-20-12-28(13-21-41)33(43)27-6-9-31(10-7-27)42-17-1-16-38-42/h1-11,16-17,23,28,30H,12-15,18-21,24H2,(H,39,44)
InChIKeyRUVMWHOZYSQUPX-UHFFFAOYSA-N
MW601.71 g/mol
LogP4.27
Rot. Bonds8

About N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrazol-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide

N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrazol-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide (PubChem CID 66710667) has the molecular formula C35H35N7O3 and a molecular weight of 601.71 g/mol. Its IUPAC name is N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrazol-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrazol-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide
PubChem CID66710667
Molecular FormulaC35H35N7O3
Molecular Weight601.71 g/mol
Exact Mass601.28
IUPAC NameN-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrazol-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide
SMILESN#Cc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCC(C(=O)c5ccc(-n6cccn6)cc5)CC4)nc3)CC2)cc1
InChIInChI=1S/C35H35N7O3/c36-22-25-2-4-26(5-3-25)24-40-18-14-30(15-19-40)39-34(44)29-8-11-32(37-23-29)35(45)41-20-12-28(13-21-41)33(43)27-6-9-31(10-7-27)42-17-1-16-38-42/h1-11,16-17,23,28,30H,12-15,18-21,24H2,(H,39,44)
InChIKeyRUVMWHOZYSQUPX-UHFFFAOYSA-N
XLogP4.27
TPSA124.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.71
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrazol-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide?
The IUPAC name of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrazol-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide (CID 66710667) is N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrazol-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrazol-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide?
The canonical SMILES for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrazol-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide is N#Cc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCC(C(=O)c5ccc(-n6cccn6)cc5)CC4)nc3)CC2)cc1.
What is the InChIKey of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrazol-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide?
The InChIKey is RUVMWHOZYSQUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N7O3/c36-22-25-2-4-26(5-3-25)24-40-18-14-30(15-19-40)39-34(44)29-8-11-32(37-23-29)35(45)41-20-12-28(13-21-41)33(43)27-6-9-31(10-7-27)42-17-1-16-38-42/h1-11,16-17,23,28,30H,12-15,18-21,24H2,(H,39,44).
What are the key properties of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrazol-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide?
N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrazol-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide has a molecular weight of 601.71 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrazol-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide is sourced from PubChem (CID 66710667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).