(3S)-3-cyclopropyl-3-[3-[3-methyl-4-[(1R)-2-methyl-1-(triazol-2-yl)propyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile

C25H28N8O — CID 137281751

IUPAC(3S)-3-cyclopropyl-3-[3-[3-methyl-4-[(1R)-2-methyl-1-(triazol-2-yl)propyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
SMILESCc1cc(Nc2nn([C@@H](CC#N)C3CC3)c3cc[nH]c(=O)c23)ccc1[C@@H](C(C)C)n1nccn1
InChIInChI=1S/C25H28N8O/c1-15(2)23(33-28-12-13-29-33)19-7-6-18(14-16(19)3)30-24-22-21(9-11-27-25(22)34)32(31-24)20(8-10-26)17-4-5-17/h6-7,9,11-15,17,20,23H,4-5,8H2,1-3H3,(H,27,34)(H,30,31)/t20-,23+/m0/s1
InChIKeyLFJRMNPMMKFROB-NZQKXSOJSA-N
MW456.55 g/mol
LogP4.48
Rot. Bonds8

About (3S)-3-cyclopropyl-3-[3-[3-methyl-4-[(1R)-2-methyl-1-(triazol-2-yl)propyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile

(3S)-3-cyclopropyl-3-[3-[3-methyl-4-[(1R)-2-methyl-1-(triazol-2-yl)propyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile (PubChem CID 137281751) has the molecular formula C25H28N8O and a molecular weight of 456.55 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-3-[3-[3-methyl-4-[(1R)-2-methyl-1-(triazol-2-yl)propyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile.

Molecular Properties

Compound Name(3S)-3-cyclopropyl-3-[3-[3-methyl-4-[(1R)-2-methyl-1-(triazol-2-yl)propyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
PubChem CID137281751
Molecular FormulaC25H28N8O
Molecular Weight456.55 g/mol
Exact Mass456.24
IUPAC Name(3S)-3-cyclopropyl-3-[3-[3-methyl-4-[(1R)-2-methyl-1-(triazol-2-yl)propyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
SMILESCc1cc(Nc2nn([C@@H](CC#N)C3CC3)c3cc[nH]c(=O)c23)ccc1[C@@H](C(C)C)n1nccn1
InChIInChI=1S/C25H28N8O/c1-15(2)23(33-28-12-13-29-33)19-7-6-18(14-16(19)3)30-24-22-21(9-11-27-25(22)34)32(31-24)20(8-10-26)17-4-5-17/h6-7,9,11-15,17,20,23H,4-5,8H2,1-3H3,(H,27,34)(H,30,31)/t20-,23+/m0/s1
InChIKeyLFJRMNPMMKFROB-NZQKXSOJSA-N
XLogP4.48
TPSA117.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S)-3-cyclopropyl-3-[3-[3-methyl-4-[(1R)-2-methyl-1-(triazol-2-yl)propyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclopropyl-3-[3-[3-methyl-4-[(1R)-2-methyl-1-(triazol-2-yl)propyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile?
The IUPAC name of (3S)-3-cyclopropyl-3-[3-[3-methyl-4-[(1R)-2-methyl-1-(triazol-2-yl)propyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile (CID 137281751) is (3S)-3-cyclopropyl-3-[3-[3-methyl-4-[(1R)-2-methyl-1-(triazol-2-yl)propyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile.
What is the SMILES notation for (3S)-3-cyclopropyl-3-[3-[3-methyl-4-[(1R)-2-methyl-1-(triazol-2-yl)propyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile?
The canonical SMILES for (3S)-3-cyclopropyl-3-[3-[3-methyl-4-[(1R)-2-methyl-1-(triazol-2-yl)propyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile is Cc1cc(Nc2nn([C@@H](CC#N)C3CC3)c3cc[nH]c(=O)c23)ccc1[C@@H](C(C)C)n1nccn1.
What is the InChIKey of (3S)-3-cyclopropyl-3-[3-[3-methyl-4-[(1R)-2-methyl-1-(triazol-2-yl)propyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile?
The InChIKey is LFJRMNPMMKFROB-NZQKXSOJSA-N. The full InChI is InChI=1S/C25H28N8O/c1-15(2)23(33-28-12-13-29-33)19-7-6-18(14-16(19)3)30-24-22-21(9-11-27-25(22)34)32(31-24)20(8-10-26)17-4-5-17/h6-7,9,11-15,17,20,23H,4-5,8H2,1-3H3,(H,27,34)(H,30,31)/t20-,23+/m0/s1.
What are the key properties of (3S)-3-cyclopropyl-3-[3-[3-methyl-4-[(1R)-2-methyl-1-(triazol-2-yl)propyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile?
(3S)-3-cyclopropyl-3-[3-[3-methyl-4-[(1R)-2-methyl-1-(triazol-2-yl)propyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile has a molecular weight of 456.55 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-cyclopropyl-3-[3-[3-methyl-4-[(1R)-2-methyl-1-(triazol-2-yl)propyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile is sourced from PubChem (CID 137281751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).