N-[4-(cyclopropylamino)-3-hydroxy-1-(4-methoxyphenyl)-4-oxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide

C29H29N5O4 — CID 67238507

IUPACN-[4-(cyclopropylamino)-3-hydroxy-1-(4-methoxyphenyl)-4-oxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
SMILESCOc1ccc(CC(NC(=O)c2cccnc2-n2ccc(-c3ccccc3)n2)C(O)C(=O)NC2CC2)cc1
InChIInChI=1S/C29H29N5O4/c1-38-22-13-9-19(10-14-22)18-25(26(35)29(37)31-21-11-12-21)32-28(36)23-8-5-16-30-27(23)34-17-15-24(33-34)20-6-3-2-4-7-20/h2-10,13-17,21,25-26,35H,11-12,18H2,1H3,(H,31,37)(H,32,36)
InChIKeyVTFAOSYFASVIPN-UHFFFAOYSA-N
MW511.58 g/mol
LogP2.92
Rot. Bonds10

About N-[4-(cyclopropylamino)-3-hydroxy-1-(4-methoxyphenyl)-4-oxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide

N-[4-(cyclopropylamino)-3-hydroxy-1-(4-methoxyphenyl)-4-oxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide (PubChem CID 67238507) has the molecular formula C29H29N5O4 and a molecular weight of 511.58 g/mol. Its IUPAC name is N-[4-(cyclopropylamino)-3-hydroxy-1-(4-methoxyphenyl)-4-oxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(cyclopropylamino)-3-hydroxy-1-(4-methoxyphenyl)-4-oxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
PubChem CID67238507
Molecular FormulaC29H29N5O4
Molecular Weight511.58 g/mol
Exact Mass511.22
IUPAC NameN-[4-(cyclopropylamino)-3-hydroxy-1-(4-methoxyphenyl)-4-oxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
SMILESCOc1ccc(CC(NC(=O)c2cccnc2-n2ccc(-c3ccccc3)n2)C(O)C(=O)NC2CC2)cc1
InChIInChI=1S/C29H29N5O4/c1-38-22-13-9-19(10-14-22)18-25(26(35)29(37)31-21-11-12-21)32-28(36)23-8-5-16-30-27(23)34-17-15-24(33-34)20-6-3-2-4-7-20/h2-10,13-17,21,25-26,35H,11-12,18H2,1H3,(H,31,37)(H,32,36)
InChIKeyVTFAOSYFASVIPN-UHFFFAOYSA-N
XLogP2.92
TPSA118.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(cyclopropylamino)-3-hydroxy-1-(4-methoxyphenyl)-4-oxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?
The IUPAC name of N-[4-(cyclopropylamino)-3-hydroxy-1-(4-methoxyphenyl)-4-oxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide (CID 67238507) is N-[4-(cyclopropylamino)-3-hydroxy-1-(4-methoxyphenyl)-4-oxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-(cyclopropylamino)-3-hydroxy-1-(4-methoxyphenyl)-4-oxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[4-(cyclopropylamino)-3-hydroxy-1-(4-methoxyphenyl)-4-oxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide is COc1ccc(CC(NC(=O)c2cccnc2-n2ccc(-c3ccccc3)n2)C(O)C(=O)NC2CC2)cc1.
What is the InChIKey of N-[4-(cyclopropylamino)-3-hydroxy-1-(4-methoxyphenyl)-4-oxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?
The InChIKey is VTFAOSYFASVIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O4/c1-38-22-13-9-19(10-14-22)18-25(26(35)29(37)31-21-11-12-21)32-28(36)23-8-5-16-30-27(23)34-17-15-24(33-34)20-6-3-2-4-7-20/h2-10,13-17,21,25-26,35H,11-12,18H2,1H3,(H,31,37)(H,32,36).
What are the key properties of N-[4-(cyclopropylamino)-3-hydroxy-1-(4-methoxyphenyl)-4-oxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?
N-[4-(cyclopropylamino)-3-hydroxy-1-(4-methoxyphenyl)-4-oxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide has a molecular weight of 511.58 g/mol, XLogP of 2.92, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyclopropylamino)-3-hydroxy-1-(4-methoxyphenyl)-4-oxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 67238507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).