N-[3-[4-(3-acetamido-1H-pyrazol-5-yl)phenyl]-4-methylphenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide

C28H28N6O2 — CID 57400111

IUPACN-[3-[4-(3-acetamido-1H-pyrazol-5-yl)phenyl]-4-methylphenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide
SMILESCC(=O)Nc1cc(-c2ccc(-c3cc(NC(=O)c4ccnc(N5CCCC5)c4)ccc3C)cc2)[nH]n1
InChIInChI=1S/C28H28N6O2/c1-18-5-10-23(31-28(36)22-11-12-29-27(15-22)34-13-3-4-14-34)16-24(18)20-6-8-21(9-7-20)25-17-26(33-32-25)30-19(2)35/h5-12,15-17H,3-4,13-14H2,1-2H3,(H,31,36)(H2,30,32,33,35)
InChIKeyLXEMRHOWAUQPHQ-UHFFFAOYSA-N
MW480.57 g/mol
LogP5.26
Rot. Bonds6

About N-[3-[4-(3-acetamido-1H-pyrazol-5-yl)phenyl]-4-methylphenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide

N-[3-[4-(3-acetamido-1H-pyrazol-5-yl)phenyl]-4-methylphenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide (PubChem CID 57400111) has the molecular formula C28H28N6O2 and a molecular weight of 480.57 g/mol. Its IUPAC name is N-[3-[4-(3-acetamido-1H-pyrazol-5-yl)phenyl]-4-methylphenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(3-acetamido-1H-pyrazol-5-yl)phenyl]-4-methylphenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide
PubChem CID57400111
Molecular FormulaC28H28N6O2
Molecular Weight480.57 g/mol
Exact Mass480.23
IUPAC NameN-[3-[4-(3-acetamido-1H-pyrazol-5-yl)phenyl]-4-methylphenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide
SMILESCC(=O)Nc1cc(-c2ccc(-c3cc(NC(=O)c4ccnc(N5CCCC5)c4)ccc3C)cc2)[nH]n1
InChIInChI=1S/C28H28N6O2/c1-18-5-10-23(31-28(36)22-11-12-29-27(15-22)34-13-3-4-14-34)16-24(18)20-6-8-21(9-7-20)25-17-26(33-32-25)30-19(2)35/h5-12,15-17H,3-4,13-14H2,1-2H3,(H,31,36)(H2,30,32,33,35)
InChIKeyLXEMRHOWAUQPHQ-UHFFFAOYSA-N
XLogP5.26
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.57
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3-acetamido-1H-pyrazol-5-yl)phenyl]-4-methylphenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide?
The IUPAC name of N-[3-[4-(3-acetamido-1H-pyrazol-5-yl)phenyl]-4-methylphenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide (CID 57400111) is N-[3-[4-(3-acetamido-1H-pyrazol-5-yl)phenyl]-4-methylphenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide.
What is the SMILES notation for N-[3-[4-(3-acetamido-1H-pyrazol-5-yl)phenyl]-4-methylphenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide?
The canonical SMILES for N-[3-[4-(3-acetamido-1H-pyrazol-5-yl)phenyl]-4-methylphenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide is CC(=O)Nc1cc(-c2ccc(-c3cc(NC(=O)c4ccnc(N5CCCC5)c4)ccc3C)cc2)[nH]n1.
What is the InChIKey of N-[3-[4-(3-acetamido-1H-pyrazol-5-yl)phenyl]-4-methylphenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide?
The InChIKey is LXEMRHOWAUQPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2/c1-18-5-10-23(31-28(36)22-11-12-29-27(15-22)34-13-3-4-14-34)16-24(18)20-6-8-21(9-7-20)25-17-26(33-32-25)30-19(2)35/h5-12,15-17H,3-4,13-14H2,1-2H3,(H,31,36)(H2,30,32,33,35).
What are the key properties of N-[3-[4-(3-acetamido-1H-pyrazol-5-yl)phenyl]-4-methylphenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide?
N-[3-[4-(3-acetamido-1H-pyrazol-5-yl)phenyl]-4-methylphenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide has a molecular weight of 480.57 g/mol, XLogP of 5.26, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-acetamido-1H-pyrazol-5-yl)phenyl]-4-methylphenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide is sourced from PubChem (CID 57400111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).