2-amino-5-[4-[(1R)-3-(1,3-difluoropropan-2-yl)-3-azabicyclo[3.1.0]hex-5-en-1-yl]phenyl]-N-(4-hydroxycyclohexyl)pyridine-3-carboxamide

C26H30F2N4O2 — CID 174338363

About 2-amino-5-[4-[(1R)-3-(1,3-difluoropropan-2-yl)-3-azabicyclo[3.1.0]hex-5-en-1-yl]phenyl]-N-(4-hydroxycyclohexyl)pyridine-3-carboxamide

2-amino-5-[4-[(1R)-3-(1,3-difluoropropan-2-yl)-3-azabicyclo[3.1.0]hex-5-en-1-yl]phenyl]-N-(4-hydroxycyclohexyl)pyridine-3-carboxamide (PubChem CID 174338363) has the molecular formula C26H30F2N4O2 and a molecular weight of 468.55 g/mol. Its IUPAC name is 2-amino-5-[4-[(1R)-3-(1,3-difluoropropan-2-yl)-3-azabicyclo[3.1.0]hex-5-en-1-yl]phenyl]-N-(4-hydroxycyclohexyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-5-[4-[(1R)-3-(1,3-difluoropropan-2-yl)-3-azabicyclo[3.1.0]hex-5-en-1-yl]phenyl]-N-(4-hydroxycyclohexyl)pyridine-3-carboxamide
• PubChem CID: 174338363
• Molecular Formula: C26H30F2N4O2
• Molecular Weight: 468.55 g/mol
• Exact Mass: 468.23
• IUPAC Name: 2-amino-5-[4-[(1R)-3-(1,3-difluoropropan-2-yl)-3-azabicyclo[3.1.0]hex-5-en-1-yl]phenyl]-N-(4-hydroxycyclohexyl)pyridine-3-carboxamide
• SMILES: Nc1ncc(-c2ccc([C@]34C=C3CN(C(CF)CF)C4)cc2)cc1C(=O)NC1CCC(O)CC1
• InChI: InChI=1S/C26H30F2N4O2/c27-11-21(12-28)32-14-19-10-26(19,15-32)18-3-1-16(2-4-18)17-9-23(24(29)30-13-17)25(34)31-20-5-7-22(33)8-6-20/h1-4,9-10,13,20-22,33H,5-8,11-12,14-15H2,(H2,29,30)(H,31,34)/t20?,22?,26-/m1/s1
• InChIKey: UPMNBTSESOVBAF-YDJYNLAZSA-N
• XLogP: 3.17
• TPSA: 91.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.55
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[4-[(1R)-3-(1,3-difluoropropan-2-yl)-3-azabicyclo[3.1.0]hex-5-en-1-yl]phenyl]-N-(4-hydroxycyclohexyl)pyridine-3-carboxamide?

The IUPAC name of 2-amino-5-[4-[(1R)-3-(1,3-difluoropropan-2-yl)-3-azabicyclo[3.1.0]hex-5-en-1-yl]phenyl]-N-(4-hydroxycyclohexyl)pyridine-3-carboxamide (CID 174338363) is 2-amino-5-[4-[(1R)-3-(1,3-difluoropropan-2-yl)-3-azabicyclo[3.1.0]hex-5-en-1-yl]phenyl]-N-(4-hydroxycyclohexyl)pyridine-3-carboxamide.

What is the SMILES notation for 2-amino-5-[4-[(1R)-3-(1,3-difluoropropan-2-yl)-3-azabicyclo[3.1.0]hex-5-en-1-yl]phenyl]-N-(4-hydroxycyclohexyl)pyridine-3-carboxamide?

The canonical SMILES for 2-amino-5-[4-[(1R)-3-(1,3-difluoropropan-2-yl)-3-azabicyclo[3.1.0]hex-5-en-1-yl]phenyl]-N-(4-hydroxycyclohexyl)pyridine-3-carboxamide is Nc1ncc(-c2ccc([C@]34C=C3CN(C(CF)CF)C4)cc2)cc1C(=O)NC1CCC(O)CC1.

What is the InChIKey of 2-amino-5-[4-[(1R)-3-(1,3-difluoropropan-2-yl)-3-azabicyclo[3.1.0]hex-5-en-1-yl]phenyl]-N-(4-hydroxycyclohexyl)pyridine-3-carboxamide?

The InChIKey is UPMNBTSESOVBAF-YDJYNLAZSA-N. The full InChI is InChI=1S/C26H30F2N4O2/c27-11-21(12-28)32-14-19-10-26(19,15-32)18-3-1-16(2-4-18)17-9-23(24(29)30-13-17)25(34)31-20-5-7-22(33)8-6-20/h1-4,9-10,13,20-22,33H,5-8,11-12,14-15H2,(H2,29,30)(H,31,34)/t20?,22?,26-/m1/s1.

What are the key properties of 2-amino-5-[4-[(1R)-3-(1,3-difluoropropan-2-yl)-3-azabicyclo[3.1.0]hex-5-en-1-yl]phenyl]-N-(4-hydroxycyclohexyl)pyridine-3-carboxamide?

2-amino-5-[4-[(1R)-3-(1,3-difluoropropan-2-yl)-3-azabicyclo[3.1.0]hex-5-en-1-yl]phenyl]-N-(4-hydroxycyclohexyl)pyridine-3-carboxamide has a molecular weight of 468.55 g/mol, XLogP of 3.17, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[4-[(1R)-3-(1,3-difluoropropan-2-yl)-3-azabicyclo[3.1.0]hex-5-en-1-yl]phenyl]-N-(4-hydroxycyclohexyl)pyridine-3-carboxamide is sourced from PubChem (CID 174338363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).