N-[3,4-dioxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide

C33H29N5O3 — CID 53311695

IUPACN-[3,4-dioxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
SMILESO=C(NCCc1ccccc1)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1
InChIInChI=1S/C33H29N5O3/c39-30(33(41)35-21-18-24-11-4-1-5-12-24)29(23-25-13-6-2-7-14-25)36-32(40)27-17-10-20-34-31(27)38-22-19-28(37-38)26-15-8-3-9-16-26/h1-17,19-20,22,29H,18,21,23H2,(H,35,41)(H,36,40)
InChIKeyIBDSFAKHCBRYCF-UHFFFAOYSA-N
MW543.63 g/mol
LogP4.20
Rot. Bonds11

About N-[3,4-dioxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide

N-[3,4-dioxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide (PubChem CID 53311695) has the molecular formula C33H29N5O3 and a molecular weight of 543.63 g/mol. Its IUPAC name is N-[3,4-dioxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3,4-dioxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
PubChem CID53311695
Molecular FormulaC33H29N5O3
Molecular Weight543.63 g/mol
Exact Mass543.23
IUPAC NameN-[3,4-dioxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
SMILESO=C(NCCc1ccccc1)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1
InChIInChI=1S/C33H29N5O3/c39-30(33(41)35-21-18-24-11-4-1-5-12-24)29(23-25-13-6-2-7-14-25)36-32(40)27-17-10-20-34-31(27)38-22-19-28(37-38)26-15-8-3-9-16-26/h1-17,19-20,22,29H,18,21,23H2,(H,35,41)(H,36,40)
InChIKeyIBDSFAKHCBRYCF-UHFFFAOYSA-N
XLogP4.20
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.63
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-benzoylpiperazin-1-yl)-2-[4-(3-phenylpyrazol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione
CID 25024300
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(4-fluorophenyl)pyrazol-1-yl]pyridine-3-carboxamide
CID 66720197
2,7-dimethyl-N,3-diphenylpyrazolo[1,5-a]pyrimidine-6-carboxamide
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CID 122391195
5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(cyclohexylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
CID 145994399
5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-oxidanylidene-1-(pyridin-4-ylmethylamino)butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
CID 145994864
5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-oxidanylidene-1-piperazin-1-yl-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
CID 146675161
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CID 157049302
6-[(5R)-5-benzamidocyclohex-1-en-1-yl]-3-[(1-methyl-1H-pyrazol-4-yl)amino]pyrazine-2-carboxamide
CID 162639718
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Frequently Asked Questions

What is the IUPAC name of N-[3,4-dioxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?
The IUPAC name of N-[3,4-dioxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide (CID 53311695) is N-[3,4-dioxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[3,4-dioxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[3,4-dioxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide is O=C(NCCc1ccccc1)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1.
What is the InChIKey of N-[3,4-dioxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?
The InChIKey is IBDSFAKHCBRYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N5O3/c39-30(33(41)35-21-18-24-11-4-1-5-12-24)29(23-25-13-6-2-7-14-25)36-32(40)27-17-10-20-34-31(27)38-22-19-28(37-38)26-15-8-3-9-16-26/h1-17,19-20,22,29H,18,21,23H2,(H,35,41)(H,36,40).
What are the key properties of N-[3,4-dioxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?
N-[3,4-dioxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide has a molecular weight of 543.63 g/mol, XLogP of 4.20, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,4-dioxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 53311695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).