formic acid;2-[[(1R,2R,5S)-2-methoxy-5-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)cyclohexyl]amino]pyridine-3-carbonitrile

C21H26N6O4 — CID 166599902

About formic acid;2-[[(1R,2R,5S)-2-methoxy-5-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)cyclohexyl]amino]pyridine-3-carbonitrile

formic acid;2-[[(1R,2R,5S)-2-methoxy-5-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)cyclohexyl]amino]pyridine-3-carbonitrile (PubChem CID 166599902) has the molecular formula C21H26N6O4 and a molecular weight of 426.48 g/mol. Its IUPAC name is formic acid;2-[[(1R,2R,5S)-2-methoxy-5-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)cyclohexyl]amino]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: formic acid;2-[[(1R,2R,5S)-2-methoxy-5-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)cyclohexyl]amino]pyridine-3-carbonitrile
• PubChem CID: 166599902
• Molecular Formula: C21H26N6O4
• Molecular Weight: 426.48 g/mol
• Exact Mass: 426.20
• IUPAC Name: formic acid;2-[[(1R,2R,5S)-2-methoxy-5-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)cyclohexyl]amino]pyridine-3-carbonitrile
• SMILES: CO[C@@H]1CC[C@H](C(=O)N2CCc3[nH]ncc3C2)C[C@H]1Nc1ncccc1C#N.O=CO
• InChI: InChI=1S/C20H24N6O2.CH2O2/c1-28-18-5-4-13(9-17(18)24-19-14(10-21)3-2-7-22-19)20(27)26-8-6-16-15(12-26)11-23-25-16;2-1-3/h2-3,7,11,13,17-18H,4-6,8-9,12H2,1H3,(H,22,24)(H,23,25);1H,(H,2,3)/t13-,17+,18+;/m0./s1
• InChIKey: ZNBURDXAFMIKIO-KVYRIGRRSA-N
• XLogP: 1.56
• TPSA: 144.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.48
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of formic acid;2-[[(1R,2R,5S)-2-methoxy-5-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)cyclohexyl]amino]pyridine-3-carbonitrile?

The IUPAC name of formic acid;2-[[(1R,2R,5S)-2-methoxy-5-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)cyclohexyl]amino]pyridine-3-carbonitrile (CID 166599902) is formic acid;2-[[(1R,2R,5S)-2-methoxy-5-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)cyclohexyl]amino]pyridine-3-carbonitrile.

What is the SMILES notation for formic acid;2-[[(1R,2R,5S)-2-methoxy-5-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)cyclohexyl]amino]pyridine-3-carbonitrile?

The canonical SMILES for formic acid;2-[[(1R,2R,5S)-2-methoxy-5-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)cyclohexyl]amino]pyridine-3-carbonitrile is CO[C@@H]1CC[C@H](C(=O)N2CCc3[nH]ncc3C2)C[C@H]1Nc1ncccc1C#N.O=CO.

What is the InChIKey of formic acid;2-[[(1R,2R,5S)-2-methoxy-5-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)cyclohexyl]amino]pyridine-3-carbonitrile?

The InChIKey is ZNBURDXAFMIKIO-KVYRIGRRSA-N. The full InChI is InChI=1S/C20H24N6O2.CH2O2/c1-28-18-5-4-13(9-17(18)24-19-14(10-21)3-2-7-22-19)20(27)26-8-6-16-15(12-26)11-23-25-16;2-1-3/h2-3,7,11,13,17-18H,4-6,8-9,12H2,1H3,(H,22,24)(H,23,25);1H,(H,2,3)/t13-,17+,18+;/m0./s1.

What are the key properties of formic acid;2-[[(1R,2R,5S)-2-methoxy-5-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)cyclohexyl]amino]pyridine-3-carbonitrile?

formic acid;2-[[(1R,2R,5S)-2-methoxy-5-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)cyclohexyl]amino]pyridine-3-carbonitrile has a molecular weight of 426.48 g/mol, XLogP of 1.56, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for formic acid;2-[[(1R,2R,5S)-2-methoxy-5-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)cyclohexyl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 166599902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).