N-[(4-cyanophenyl)methyl]-4-[[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]amino]benzamide

C32H29FN6O2 — CID 56654438

IUPACN-[(4-cyanophenyl)methyl]-4-[[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]amino]benzamide
SMILESN#Cc1ccc(CNC(=O)c2ccc(Nc3ccc(C(=O)N4CCN(Cc5ccc(F)cc5)CC4)cn3)cc2)cc1
InChIInChI=1S/C32H29FN6O2/c33-28-10-5-25(6-11-28)22-38-15-17-39(18-16-38)32(41)27-9-14-30(35-21-27)37-29-12-7-26(8-13-29)31(40)36-20-24-3-1-23(19-34)2-4-24/h1-14,21H,15-18,20,22H2,(H,35,37)(H,36,40)
InChIKeyLTAMCBAUTUHECW-UHFFFAOYSA-N
MW548.62 g/mol
LogP4.72
Rot. Bonds8

About N-[(4-cyanophenyl)methyl]-4-[[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]amino]benzamide

N-[(4-cyanophenyl)methyl]-4-[[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]amino]benzamide (PubChem CID 56654438) has the molecular formula C32H29FN6O2 and a molecular weight of 548.62 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-4-[[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]amino]benzamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-4-[[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]amino]benzamide
PubChem CID56654438
Molecular FormulaC32H29FN6O2
Molecular Weight548.62 g/mol
Exact Mass548.23
IUPAC NameN-[(4-cyanophenyl)methyl]-4-[[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]amino]benzamide
SMILESN#Cc1ccc(CNC(=O)c2ccc(Nc3ccc(C(=O)N4CCN(Cc5ccc(F)cc5)CC4)cn3)cc2)cc1
InChIInChI=1S/C32H29FN6O2/c33-28-10-5-25(6-11-28)22-38-15-17-39(18-16-38)32(41)27-9-14-30(35-21-27)37-29-12-7-26(8-13-29)31(40)36-20-24-3-1-23(19-34)2-4-24/h1-14,21H,15-18,20,22H2,(H,35,37)(H,36,40)
InChIKeyLTAMCBAUTUHECW-UHFFFAOYSA-N
XLogP4.72
TPSA101.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.62
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(4-cyanophenyl)methyl]-4-[[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]amino]benzamide with MolForge

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Related Compounds

N-(4-(1-Cyanocyclopentyl)phenyl)-2-((4-pyridinylmethyl)amino)-3-pyridinecarboxamide
CID 11315474
1-(6-Cyano-3-pyridylcarbonyl)-5',8'-difluorospiro(piperidine-4,2'(1'H)-quinazoline)-4'-amine
CID 9886249
4-[(2-carbamoylphenyl)amino]-6-[(5-fluoropyridin-2-yl)amino]-N-methylpyridine-3-carboxamide
CID 118473558
N-[2-[4-(3-cyanopyridin-2-yl)piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 49788941
6-[[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide
CID 118341756
4-(Benzylamino)-6-({4-[(1-Methylpiperidin-4-Yl)carbamoyl]phenyl}amino)pyridine-3-Carboxamide
CID 131704460
4-[(piperazin-1-yl)methyl]-N-{[4-({[(pyridin-3-yl)methyl]carbamoyl}amino)phenyl]methyl}benzamide
CID 134817504
Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 7
CID 57340655
N,N-dimethyl-2-[3-[4-(2-methylphenyl)piperazin-1-yl]propylamino]pyridine-3-carboxamide
CID 10833725
N-(5-chloro-2-pyridinyl)-5-cyano-2-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]benzamide
CID 44449283
N-(5-methyl-2-pyridinyl)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]benzamide
CID 44449445
N-(5-fluoro-2-pyridinyl)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]benzamide
CID 44449470

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-4-[[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]amino]benzamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-4-[[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]amino]benzamide (CID 56654438) is N-[(4-cyanophenyl)methyl]-4-[[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]amino]benzamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-4-[[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]amino]benzamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-4-[[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]amino]benzamide is N#Cc1ccc(CNC(=O)c2ccc(Nc3ccc(C(=O)N4CCN(Cc5ccc(F)cc5)CC4)cn3)cc2)cc1.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-4-[[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]amino]benzamide?
The InChIKey is LTAMCBAUTUHECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN6O2/c33-28-10-5-25(6-11-28)22-38-15-17-39(18-16-38)32(41)27-9-14-30(35-21-27)37-29-12-7-26(8-13-29)31(40)36-20-24-3-1-23(19-34)2-4-24/h1-14,21H,15-18,20,22H2,(H,35,37)(H,36,40).
What are the key properties of N-[(4-cyanophenyl)methyl]-4-[[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]amino]benzamide?
N-[(4-cyanophenyl)methyl]-4-[[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]amino]benzamide has a molecular weight of 548.62 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-4-[[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]amino]benzamide is sourced from PubChem (CID 56654438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).