2-[1-[3-[4-(1-amino-2,2-difluoroethyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile

C22H24F2N6O — CID 138403543

About 2-[1-[3-[4-(1-amino-2,2-difluoroethyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile

2-[1-[3-[4-(1-amino-2,2-difluoroethyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile (PubChem CID 138403543) has the molecular formula C22H24F2N6O and a molecular weight of 426.47 g/mol. Its IUPAC name is 2-[1-[3-[4-(1-amino-2,2-difluoroethyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-[3-[4-(1-amino-2,2-difluoroethyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile
• PubChem CID: 138403543
• Molecular Formula: C22H24F2N6O
• Molecular Weight: 426.47 g/mol
• Exact Mass: 426.20
• IUPAC Name: 2-[1-[3-[4-(1-amino-2,2-difluoroethyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile
• SMILES: N#CCC1(N2N/C(=N\c3ccc(C(N)C(F)F)cc3)C3C(=O)N=CC=C32)CCCCC1
• InChI: InChI=1S/C22H24F2N6O/c23-19(24)18(26)14-4-6-15(7-5-14)28-20-17-16(8-13-27-21(17)31)30(29-20)22(11-12-25)9-2-1-3-10-22/h4-8,13,17-19H,1-3,9-11,26H2,(H,28,29)
• InChIKey: PCVCQVFKICSHCM-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 106.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.47
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[4-(1-amino-2,2-difluoroethyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile?

The IUPAC name of 2-[1-[3-[4-(1-amino-2,2-difluoroethyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile (CID 138403543) is 2-[1-[3-[4-(1-amino-2,2-difluoroethyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile.

What is the SMILES notation for 2-[1-[3-[4-(1-amino-2,2-difluoroethyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile?

The canonical SMILES for 2-[1-[3-[4-(1-amino-2,2-difluoroethyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile is N#CCC1(N2N/C(=N\c3ccc(C(N)C(F)F)cc3)C3C(=O)N=CC=C32)CCCCC1.

What is the InChIKey of 2-[1-[3-[4-(1-amino-2,2-difluoroethyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile?

The InChIKey is PCVCQVFKICSHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N6O/c23-19(24)18(26)14-4-6-15(7-5-14)28-20-17-16(8-13-27-21(17)31)30(29-20)22(11-12-25)9-2-1-3-10-22/h4-8,13,17-19H,1-3,9-11,26H2,(H,28,29).

What are the key properties of 2-[1-[3-[4-(1-amino-2,2-difluoroethyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile?

2-[1-[3-[4-(1-amino-2,2-difluoroethyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile has a molecular weight of 426.47 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-[4-(1-amino-2,2-difluoroethyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile is sourced from PubChem (CID 138403543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).