(3S)-3-cyclopropyl-3-[3-[3-methyl-4-(piperidine-1-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile

C25H28N6O2 — CID 137310289

About (3S)-3-cyclopropyl-3-[3-[3-methyl-4-(piperidine-1-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile

(3S)-3-cyclopropyl-3-[3-[3-methyl-4-(piperidine-1-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile (PubChem CID 137310289) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-3-[3-[3-methyl-4-(piperidine-1-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile.

Molecular Properties

• Compound Name: (3S)-3-cyclopropyl-3-[3-[3-methyl-4-(piperidine-1-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
• PubChem CID: 137310289
• Molecular Formula: C25H28N6O2
• Molecular Weight: 444.54 g/mol
• Exact Mass: 444.23
• IUPAC Name: (3S)-3-cyclopropyl-3-[3-[3-methyl-4-(piperidine-1-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
• SMILES: Cc1cc(Nc2nn([C@@H](CC#N)C3CC3)c3cc[nH]c(=O)c23)ccc1C(=O)N1CCCCC1
• InChI: InChI=1S/C25H28N6O2/c1-16-15-18(7-8-19(16)25(33)30-13-3-2-4-14-30)28-23-22-21(10-12-27-24(22)32)31(29-23)20(9-11-26)17-5-6-17/h7-8,10,12,15,17,20H,2-6,9,13-14H2,1H3,(H,27,32)(H,28,29)/t20-/m0/s1
• InChIKey: QMQRMJJLKKJDIC-FQEVSTJZSA-N
• XLogP: 4.27
• TPSA: 106.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.54
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclopropyl-3-[3-[3-methyl-4-(piperidine-1-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile?

The IUPAC name of (3S)-3-cyclopropyl-3-[3-[3-methyl-4-(piperidine-1-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile (CID 137310289) is (3S)-3-cyclopropyl-3-[3-[3-methyl-4-(piperidine-1-carbonyl)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-(piperidine-1-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile?

The canonical SMILES for (3S)-3-cyclopropyl-3-[3-[3-methyl-4-(piperidine-1-carbonyl)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)ccc1C(=O)N1CCCCC1.

What is the InChIKey of (3S)-3-cyclopropyl-3-[3-[3-methyl-4-(piperidine-1-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile?

The InChIKey is QMQRMJJLKKJDIC-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-16-15-18(7-8-19(16)25(33)30-13-3-2-4-14-30)28-23-22-21(10-12-27-24(22)32)31(29-23)20(9-11-26)17-5-6-17/h7-8,10,12,15,17,20H,2-6,9,13-14H2,1H3,(H,27,32)(H,28,29)/t20-/m0/s1.

What are the key properties of (3S)-3-cyclopropyl-3-[3-[3-methyl-4-(piperidine-1-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile?

(3S)-3-cyclopropyl-3-[3-[3-methyl-4-(piperidine-1-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile has a molecular weight of 444.54 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-cyclopropyl-3-[3-[3-methyl-4-(piperidine-1-carbonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile is sourced from PubChem (CID 137310289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).