N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]-2-(2-methylpropylamino)pyridine-4-carboxamide

C28H32N4O2 — CID 44578747

IUPACN-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]-2-(2-methylpropylamino)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(NCC(C)C)c2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIInChI=1S/C28H32N4O2/c1-18(2)16-30-26-14-23(12-13-29-26)28(34)32-24-11-4-19(3)25(15-24)21-7-9-22(10-8-21)27(33)31-17-20-5-6-20/h4,7-15,18,20H,5-6,16-17H2,1-3H3,(H,29,30)(H,31,33)(H,32,34)
InChIKeyXUQNFBXFRVKVGS-UHFFFAOYSA-N
MW456.59 g/mol
LogP5.52
Rot. Bonds9

About N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]-2-(2-methylpropylamino)pyridine-4-carboxamide

N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]-2-(2-methylpropylamino)pyridine-4-carboxamide (PubChem CID 44578747) has the molecular formula C28H32N4O2 and a molecular weight of 456.59 g/mol. Its IUPAC name is N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]-2-(2-methylpropylamino)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]-2-(2-methylpropylamino)pyridine-4-carboxamide
PubChem CID44578747
Molecular FormulaC28H32N4O2
Molecular Weight456.59 g/mol
Exact Mass456.25
IUPAC NameN-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]-2-(2-methylpropylamino)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(NCC(C)C)c2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIInChI=1S/C28H32N4O2/c1-18(2)16-30-26-14-23(12-13-29-26)28(34)32-24-11-4-19(3)25(15-24)21-7-9-22(10-8-21)27(33)31-17-20-5-6-20/h4,7-15,18,20H,5-6,16-17H2,1-3H3,(H,29,30)(H,31,33)(H,32,34)
InChIKeyXUQNFBXFRVKVGS-UHFFFAOYSA-N
XLogP5.52
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]-2-(2-methylpropylamino)pyridine-4-carboxamide?
The IUPAC name of N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]-2-(2-methylpropylamino)pyridine-4-carboxamide (CID 44578747) is N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]-2-(2-methylpropylamino)pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]-2-(2-methylpropylamino)pyridine-4-carboxamide?
The canonical SMILES for N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]-2-(2-methylpropylamino)pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(NCC(C)C)c2)cc1-c1ccc(C(=O)NCC2CC2)cc1.
What is the InChIKey of N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]-2-(2-methylpropylamino)pyridine-4-carboxamide?
The InChIKey is XUQNFBXFRVKVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2/c1-18(2)16-30-26-14-23(12-13-29-26)28(34)32-24-11-4-19(3)25(15-24)21-7-9-22(10-8-21)27(33)31-17-20-5-6-20/h4,7-15,18,20H,5-6,16-17H2,1-3H3,(H,29,30)(H,31,33)(H,32,34).
What are the key properties of N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]-2-(2-methylpropylamino)pyridine-4-carboxamide?
N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]-2-(2-methylpropylamino)pyridine-4-carboxamide has a molecular weight of 456.59 g/mol, XLogP of 5.52, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]-2-(2-methylpropylamino)pyridine-4-carboxamide is sourced from PubChem (CID 44578747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).