N-[1-[(4-cyanophenyl)methyl]pyrazol-3-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide

C29H26FN7O2 — CID 58073277

IUPACN-[1-[(4-cyanophenyl)methyl]pyrazol-3-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide
SMILESN#Cc1ccc(Cn2ccc(NC(=O)c3ccc(C(=O)N4CCN(Cc5ccc(F)cc5)CC4)cn3)n2)cc1
InChIInChI=1S/C29H26FN7O2/c30-25-8-5-22(6-9-25)19-35-13-15-36(16-14-35)29(39)24-7-10-26(32-18-24)28(38)33-27-11-12-37(34-27)20-23-3-1-21(17-31)2-4-23/h1-12,18H,13-16,19-20H2,(H,33,34,38)
InChIKeyRJDFHCCYYFFSBE-UHFFFAOYSA-N
MW523.57 g/mol
LogP3.55
Rot. Bonds7

About N-[1-[(4-cyanophenyl)methyl]pyrazol-3-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide

N-[1-[(4-cyanophenyl)methyl]pyrazol-3-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide (PubChem CID 58073277) has the molecular formula C29H26FN7O2 and a molecular weight of 523.57 g/mol. Its IUPAC name is N-[1-[(4-cyanophenyl)methyl]pyrazol-3-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-cyanophenyl)methyl]pyrazol-3-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide
PubChem CID58073277
Molecular FormulaC29H26FN7O2
Molecular Weight523.57 g/mol
Exact Mass523.21
IUPAC NameN-[1-[(4-cyanophenyl)methyl]pyrazol-3-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide
SMILESN#Cc1ccc(Cn2ccc(NC(=O)c3ccc(C(=O)N4CCN(Cc5ccc(F)cc5)CC4)cn3)n2)cc1
InChIInChI=1S/C29H26FN7O2/c30-25-8-5-22(6-9-25)19-35-13-15-36(16-14-35)29(39)24-7-10-26(32-18-24)28(38)33-27-11-12-37(34-27)20-23-3-1-21(17-31)2-4-23/h1-12,18H,13-16,19-20H2,(H,33,34,38)
InChIKeyRJDFHCCYYFFSBE-UHFFFAOYSA-N
XLogP3.55
TPSA107.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.57
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-cyanophenyl)methyl]pyrazol-3-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide?
The IUPAC name of N-[1-[(4-cyanophenyl)methyl]pyrazol-3-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide (CID 58073277) is N-[1-[(4-cyanophenyl)methyl]pyrazol-3-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[1-[(4-cyanophenyl)methyl]pyrazol-3-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide?
The canonical SMILES for N-[1-[(4-cyanophenyl)methyl]pyrazol-3-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide is N#Cc1ccc(Cn2ccc(NC(=O)c3ccc(C(=O)N4CCN(Cc5ccc(F)cc5)CC4)cn3)n2)cc1.
What is the InChIKey of N-[1-[(4-cyanophenyl)methyl]pyrazol-3-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide?
The InChIKey is RJDFHCCYYFFSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN7O2/c30-25-8-5-22(6-9-25)19-35-13-15-36(16-14-35)29(39)24-7-10-26(32-18-24)28(38)33-27-11-12-37(34-27)20-23-3-1-21(17-31)2-4-23/h1-12,18H,13-16,19-20H2,(H,33,34,38).
What are the key properties of N-[1-[(4-cyanophenyl)methyl]pyrazol-3-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide?
N-[1-[(4-cyanophenyl)methyl]pyrazol-3-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide has a molecular weight of 523.57 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-cyanophenyl)methyl]pyrazol-3-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide is sourced from PubChem (CID 58073277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).