N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide

C29H33N5O2 — CID 44578630

IUPACN-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(N3CCN(C)CC3)c2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIInChI=1S/C29H33N5O2/c1-20-3-10-25(18-26(20)22-6-8-23(9-7-22)28(35)31-19-21-4-5-21)32-29(36)24-11-12-30-27(17-24)34-15-13-33(2)14-16-34/h3,6-12,17-18,21H,4-5,13-16,19H2,1-2H3,(H,31,35)(H,32,36)
InChIKeyZZAALKZEEDABCI-UHFFFAOYSA-N
MW483.62 g/mol
LogP4.20
Rot. Bonds7

About N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide

N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide (PubChem CID 44578630) has the molecular formula C29H33N5O2 and a molecular weight of 483.62 g/mol. Its IUPAC name is N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide
PubChem CID44578630
Molecular FormulaC29H33N5O2
Molecular Weight483.62 g/mol
Exact Mass483.26
IUPAC NameN-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(N3CCN(C)CC3)c2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIInChI=1S/C29H33N5O2/c1-20-3-10-25(18-26(20)22-6-8-23(9-7-22)28(35)31-19-21-4-5-21)32-29(36)24-11-12-30-27(17-24)34-15-13-33(2)14-16-34/h3,6-12,17-18,21H,4-5,13-16,19H2,1-2H3,(H,31,35)(H,32,36)
InChIKeyZZAALKZEEDABCI-UHFFFAOYSA-N
XLogP4.20
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide?
The IUPAC name of N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide (CID 44578630) is N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide?
The canonical SMILES for N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(N3CCN(C)CC3)c2)cc1-c1ccc(C(=O)NCC2CC2)cc1.
What is the InChIKey of N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide?
The InChIKey is ZZAALKZEEDABCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O2/c1-20-3-10-25(18-26(20)22-6-8-23(9-7-22)28(35)31-19-21-4-5-21)32-29(36)24-11-12-30-27(17-24)34-15-13-33(2)14-16-34/h3,6-12,17-18,21H,4-5,13-16,19H2,1-2H3,(H,31,35)(H,32,36).
What are the key properties of N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide?
N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide has a molecular weight of 483.62 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide is sourced from PubChem (CID 44578630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).