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

C33H29FN6O3 — CID 56654437

IUPACN-[4-[(4-cyanophenyl)methylcarbamoyl]phenyl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide
SMILESN#Cc1ccc(CNC(=O)c2ccc(NC(=O)c3ccc(C(=O)N4CCN(Cc5ccc(F)cc5)CC4)cn3)cc2)cc1
InChIInChI=1S/C33H29FN6O3/c34-28-10-5-25(6-11-28)22-39-15-17-40(18-16-39)33(43)27-9-14-30(36-21-27)32(42)38-29-12-7-26(8-13-29)31(41)37-20-24-3-1-23(19-35)2-4-24/h1-14,21H,15-18,20,22H2,(H,37,41)(H,38,42)
InChIKeyBPUSTKQLALECFR-UHFFFAOYSA-N
MW576.63 g/mol
LogP4.23
Rot. Bonds8

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

N-[4-[(4-cyanophenyl)methylcarbamoyl]phenyl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide (PubChem CID 56654437) has the molecular formula C33H29FN6O3 and a molecular weight of 576.63 g/mol. Its IUPAC name is N-[4-[(4-cyanophenyl)methylcarbamoyl]phenyl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(4-cyanophenyl)methylcarbamoyl]phenyl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide
PubChem CID56654437
Molecular FormulaC33H29FN6O3
Molecular Weight576.63 g/mol
Exact Mass576.23
IUPAC NameN-[4-[(4-cyanophenyl)methylcarbamoyl]phenyl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide
SMILESN#Cc1ccc(CNC(=O)c2ccc(NC(=O)c3ccc(C(=O)N4CCN(Cc5ccc(F)cc5)CC4)cn3)cc2)cc1
InChIInChI=1S/C33H29FN6O3/c34-28-10-5-25(6-11-28)22-39-15-17-40(18-16-39)33(43)27-9-14-30(36-21-27)32(42)38-29-12-7-26(8-13-29)31(41)37-20-24-3-1-23(19-35)2-4-24/h1-14,21H,15-18,20,22H2,(H,37,41)(H,38,42)
InChIKeyBPUSTKQLALECFR-UHFFFAOYSA-N
XLogP4.23
TPSA118.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.63
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-[(4-cyanophenyl)methylcarbamoyl]phenyl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide with MolForge

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Related Compounds

N-[4-(3-cyanophenyl)phenyl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide
CID 56653758
5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-2-carboxamide
CID 56654101
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
4-[[4-[2-oxo-2-[5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-pyridinyl]ethyl]piperidin-1-yl]methyl]benzonitrile
CID 58073366
(6-bromo-3-pyridinyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 58073332
4-[[5-(4-benzylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzonitrile
CID 109261079
5-(4-cyanoanilino)-N-(4-fluorophenyl)pyridine-2-carboxamide
CID 109199006
4-cyano-N-[[4-(morpholine-4-carbonyl)phenyl]methyl]benzamide
CID 30380859
4-N-(4-fluorophenyl)-1-N-[(4-fluorophenyl)methyl]benzene-1,4-dicarboxamide
CID 109047271
N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(oxan-4-yl)piperazine-1-carbonyl]pyridine-2-carboxamide
CID 66710517
N-[(4-cyanophenyl)methyl]-5-(methylamino)pyridine-2-carboxamide
CID 104641090
4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]benzonitrile
CID 15284673

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-cyanophenyl)methylcarbamoyl]phenyl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide?
The IUPAC name of N-[4-[(4-cyanophenyl)methylcarbamoyl]phenyl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide (CID 56654437) is N-[4-[(4-cyanophenyl)methylcarbamoyl]phenyl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[4-[(4-cyanophenyl)methylcarbamoyl]phenyl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide?
The canonical SMILES for N-[4-[(4-cyanophenyl)methylcarbamoyl]phenyl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide is N#Cc1ccc(CNC(=O)c2ccc(NC(=O)c3ccc(C(=O)N4CCN(Cc5ccc(F)cc5)CC4)cn3)cc2)cc1.
What is the InChIKey of N-[4-[(4-cyanophenyl)methylcarbamoyl]phenyl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide?
The InChIKey is BPUSTKQLALECFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN6O3/c34-28-10-5-25(6-11-28)22-39-15-17-40(18-16-39)33(43)27-9-14-30(36-21-27)32(42)38-29-12-7-26(8-13-29)31(41)37-20-24-3-1-23(19-35)2-4-24/h1-14,21H,15-18,20,22H2,(H,37,41)(H,38,42).
What are the key properties of N-[4-[(4-cyanophenyl)methylcarbamoyl]phenyl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide?
N-[4-[(4-cyanophenyl)methylcarbamoyl]phenyl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide has a molecular weight of 576.63 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-cyanophenyl)methylcarbamoyl]phenyl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide is sourced from PubChem (CID 56654437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).