2-amino-5-[4-[(1R,5S)-3-(2,2-difluoropropyl)-3-azabicyclo[3.2.0]heptan-1-yl]phenyl]-N-(4-hydroxycyclohexylidene)pyridine-3-carboxamide

C27H32F2N4O2 — CID 145445448

About 2-amino-5-[4-[(1R,5S)-3-(2,2-difluoropropyl)-3-azabicyclo[3.2.0]heptan-1-yl]phenyl]-N-(4-hydroxycyclohexylidene)pyridine-3-carboxamide

2-amino-5-[4-[(1R,5S)-3-(2,2-difluoropropyl)-3-azabicyclo[3.2.0]heptan-1-yl]phenyl]-N-(4-hydroxycyclohexylidene)pyridine-3-carboxamide (PubChem CID 145445448) has the molecular formula C27H32F2N4O2 and a molecular weight of 482.58 g/mol. Its IUPAC name is 2-amino-5-[4-[(1R,5S)-3-(2,2-difluoropropyl)-3-azabicyclo[3.2.0]heptan-1-yl]phenyl]-N-(4-hydroxycyclohexylidene)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-5-[4-[(1R,5S)-3-(2,2-difluoropropyl)-3-azabicyclo[3.2.0]heptan-1-yl]phenyl]-N-(4-hydroxycyclohexylidene)pyridine-3-carboxamide
• PubChem CID: 145445448
• Molecular Formula: C27H32F2N4O2
• Molecular Weight: 482.58 g/mol
• Exact Mass: 482.25
• IUPAC Name: 2-amino-5-[4-[(1R,5S)-3-(2,2-difluoropropyl)-3-azabicyclo[3.2.0]heptan-1-yl]phenyl]-N-(4-hydroxycyclohexylidene)pyridine-3-carboxamide
• SMILES: CC(F)(F)CN1C[C@H]2CC[C@@]2(c2ccc(-c3cnc(N)c(C(=O)N=C4CCC(O)CC4)c3)cc2)C1
• InChI: InChI=1S/C27H32F2N4O2/c1-26(28,29)15-33-14-20-10-11-27(20,16-33)19-4-2-17(3-5-19)18-12-23(24(30)31-13-18)25(35)32-21-6-8-22(34)9-7-21/h2-5,12-13,20,22,34H,6-11,14-16H2,1H3,(H2,30,31)/b32-21-/t20-,22?,27+/m1/s1
• InChIKey: DBKNENUFKRJVLN-ZHQCFFFPSA-N
• XLogP: 4.47
• TPSA: 91.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.58
LogP ≤ 5	4.47
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-amino-5-[4-[(1R,5S)-3-(2,2-difluoropropyl)-3-azabicyclo[3.2.0]heptan-1-yl]phenyl]-N-(4-hydroxycyclohexylidene)pyridine-3-carboxamide?

The IUPAC name of 2-amino-5-[4-[(1R,5S)-3-(2,2-difluoropropyl)-3-azabicyclo[3.2.0]heptan-1-yl]phenyl]-N-(4-hydroxycyclohexylidene)pyridine-3-carboxamide (CID 145445448) is 2-amino-5-[4-[(1R,5S)-3-(2,2-difluoropropyl)-3-azabicyclo[3.2.0]heptan-1-yl]phenyl]-N-(4-hydroxycyclohexylidene)pyridine-3-carboxamide.

What is the SMILES notation for 2-amino-5-[4-[(1R,5S)-3-(2,2-difluoropropyl)-3-azabicyclo[3.2.0]heptan-1-yl]phenyl]-N-(4-hydroxycyclohexylidene)pyridine-3-carboxamide?

The canonical SMILES for 2-amino-5-[4-[(1R,5S)-3-(2,2-difluoropropyl)-3-azabicyclo[3.2.0]heptan-1-yl]phenyl]-N-(4-hydroxycyclohexylidene)pyridine-3-carboxamide is CC(F)(F)CN1C[C@H]2CC[C@@]2(c2ccc(-c3cnc(N)c(C(=O)N=C4CCC(O)CC4)c3)cc2)C1.

What is the InChIKey of 2-amino-5-[4-[(1R,5S)-3-(2,2-difluoropropyl)-3-azabicyclo[3.2.0]heptan-1-yl]phenyl]-N-(4-hydroxycyclohexylidene)pyridine-3-carboxamide?

The InChIKey is DBKNENUFKRJVLN-ZHQCFFFPSA-N. The full InChI is InChI=1S/C27H32F2N4O2/c1-26(28,29)15-33-14-20-10-11-27(20,16-33)19-4-2-17(3-5-19)18-12-23(24(30)31-13-18)25(35)32-21-6-8-22(34)9-7-21/h2-5,12-13,20,22,34H,6-11,14-16H2,1H3,(H2,30,31)/b32-21-/t20-,22?,27+/m1/s1.

What are the key properties of 2-amino-5-[4-[(1R,5S)-3-(2,2-difluoropropyl)-3-azabicyclo[3.2.0]heptan-1-yl]phenyl]-N-(4-hydroxycyclohexylidene)pyridine-3-carboxamide?

2-amino-5-[4-[(1R,5S)-3-(2,2-difluoropropyl)-3-azabicyclo[3.2.0]heptan-1-yl]phenyl]-N-(4-hydroxycyclohexylidene)pyridine-3-carboxamide has a molecular weight of 482.58 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[4-[(1R,5S)-3-(2,2-difluoropropyl)-3-azabicyclo[3.2.0]heptan-1-yl]phenyl]-N-(4-hydroxycyclohexylidene)pyridine-3-carboxamide is sourced from PubChem (CID 145445448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).