3,3-difluoroprop-1-en-2-yl (4R)-4-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-N-methyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboximidate

C18H17F3N6O — CID 170390380

About 3,3-difluoroprop-1-en-2-yl (4R)-4-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-N-methyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboximidate

3,3-difluoroprop-1-en-2-yl (4R)-4-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-N-methyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboximidate (PubChem CID 170390380) has the molecular formula C18H17F3N6O and a molecular weight of 390.37 g/mol. Its IUPAC name is 3,3-difluoroprop-1-en-2-yl (4R)-4-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-N-methyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboximidate.

Molecular Properties

• Compound Name: 3,3-difluoroprop-1-en-2-yl (4R)-4-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-N-methyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboximidate
• PubChem CID: 170390380
• Molecular Formula: C18H17F3N6O
• Molecular Weight: 390.37 g/mol
• Exact Mass: 390.14
• IUPAC Name: 3,3-difluoroprop-1-en-2-yl (4R)-4-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-N-methyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboximidate
• SMILES: C=C(O/C(=N\C)N1CCc2[nH]cnc2[C@@H]1c1cc2c(F)cccn2n1)C(F)F
• InChI: InChI=1S/C18H17F3N6O/c1-10(17(20)21)28-18(22-2)26-7-5-12-15(24-9-23-12)16(26)13-8-14-11(19)4-3-6-27(14)25-13/h3-4,6,8-9,16-17H,1,5,7H2,2H3,(H,23,24)/b22-18-/t16-/m0/s1
• InChIKey: CZLVKGZORLIALQ-NLFAIWHDSA-N
• XLogP: 2.93
• TPSA: 70.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.37
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoroprop-1-en-2-yl (4R)-4-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-N-methyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboximidate?

The IUPAC name of 3,3-difluoroprop-1-en-2-yl (4R)-4-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-N-methyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboximidate (CID 170390380) is 3,3-difluoroprop-1-en-2-yl (4R)-4-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-N-methyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboximidate.

What is the SMILES notation for 3,3-difluoroprop-1-en-2-yl (4R)-4-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-N-methyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboximidate?

The canonical SMILES for 3,3-difluoroprop-1-en-2-yl (4R)-4-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-N-methyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboximidate is C=C(O/C(=N\C)N1CCc2[nH]cnc2[C@@H]1c1cc2c(F)cccn2n1)C(F)F.

What is the InChIKey of 3,3-difluoroprop-1-en-2-yl (4R)-4-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-N-methyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboximidate?

The InChIKey is CZLVKGZORLIALQ-NLFAIWHDSA-N. The full InChI is InChI=1S/C18H17F3N6O/c1-10(17(20)21)28-18(22-2)26-7-5-12-15(24-9-23-12)16(26)13-8-14-11(19)4-3-6-27(14)25-13/h3-4,6,8-9,16-17H,1,5,7H2,2H3,(H,23,24)/b22-18-/t16-/m0/s1.

What are the key properties of 3,3-difluoroprop-1-en-2-yl (4R)-4-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-N-methyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboximidate?

3,3-difluoroprop-1-en-2-yl (4R)-4-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-N-methyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboximidate has a molecular weight of 390.37 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-difluoroprop-1-en-2-yl (4R)-4-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-N-methyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboximidate is sourced from PubChem (CID 170390380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).