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

C31H26FN5O2 — CID 56653758

IUPACN-[4-(3-cyanophenyl)phenyl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide
SMILESN#Cc1cccc(-c2ccc(NC(=O)c3ccc(C(=O)N4CCN(Cc5ccc(F)cc5)CC4)cn3)cc2)c1
InChIInChI=1S/C31H26FN5O2/c32-27-9-4-22(5-10-27)21-36-14-16-37(17-15-36)31(39)26-8-13-29(34-20-26)30(38)35-28-11-6-24(7-12-28)25-3-1-2-23(18-25)19-33/h1-13,18,20H,14-17,21H2,(H,35,38)
InChIKeyGVARIDOMGKXGSD-UHFFFAOYSA-N
MW519.58 g/mol
LogP4.97
Rot. Bonds6

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

N-[4-(3-cyanophenyl)phenyl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide (PubChem CID 56653758) has the molecular formula C31H26FN5O2 and a molecular weight of 519.58 g/mol. Its IUPAC name is N-[4-(3-cyanophenyl)phenyl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-(3-cyanophenyl)phenyl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide
PubChem CID56653758
Molecular FormulaC31H26FN5O2
Molecular Weight519.58 g/mol
Exact Mass519.21
IUPAC NameN-[4-(3-cyanophenyl)phenyl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide
SMILESN#Cc1cccc(-c2ccc(NC(=O)c3ccc(C(=O)N4CCN(Cc5ccc(F)cc5)CC4)cn3)cc2)c1
InChIInChI=1S/C31H26FN5O2/c32-27-9-4-22(5-10-27)21-36-14-16-37(17-15-36)31(39)26-8-13-29(34-20-26)30(38)35-28-11-6-24(7-12-28)25-3-1-2-23(18-25)19-33/h1-13,18,20H,14-17,21H2,(H,35,38)
InChIKeyGVARIDOMGKXGSD-UHFFFAOYSA-N
XLogP4.97
TPSA89.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.58
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[(4-cyanophenyl)methylcarbamoyl]phenyl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide
CID 56654437
5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-2-carboxamide
CID 56654101
N-(3-cyanophenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 113107615
4-[[8-[1-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]ethenyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]benzonitrile
CID 144819053
3-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-(4-phenylphenyl)pyridine-2-carboxamide
CID 141328339
(6-bromo-3-pyridinyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 58073332
2-(4-fluorophenyl)-N-[[4-[4-[(3-phenylphenyl)methyl]piperazine-1-carbonyl]phenyl]methyl]acetamide
CID 72723461
2-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 9021871
N-(4-chlorophenyl)-4-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 44530010
3-cyano-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19411687
4-[[5-(4-benzylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzonitrile
CID 109261079
4-fluoro-N-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide
CID 44524357

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-cyanophenyl)phenyl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide?
The IUPAC name of N-[4-(3-cyanophenyl)phenyl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide (CID 56653758) is N-[4-(3-cyanophenyl)phenyl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[4-(3-cyanophenyl)phenyl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide?
The canonical SMILES for N-[4-(3-cyanophenyl)phenyl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide is N#Cc1cccc(-c2ccc(NC(=O)c3ccc(C(=O)N4CCN(Cc5ccc(F)cc5)CC4)cn3)cc2)c1.
What is the InChIKey of N-[4-(3-cyanophenyl)phenyl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide?
The InChIKey is GVARIDOMGKXGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN5O2/c32-27-9-4-22(5-10-27)21-36-14-16-37(17-15-36)31(39)26-8-13-29(34-20-26)30(38)35-28-11-6-24(7-12-28)25-3-1-2-23(18-25)19-33/h1-13,18,20H,14-17,21H2,(H,35,38).
What are the key properties of N-[4-(3-cyanophenyl)phenyl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide?
N-[4-(3-cyanophenyl)phenyl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide has a molecular weight of 519.58 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-cyanophenyl)phenyl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide is sourced from PubChem (CID 56653758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).