5-[1-butan-2-yl-5-[3-(1,3-oxazepan-3-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine

C24H33F2N5O2 — CID 123165614

About 5-[1-butan-2-yl-5-[3-(1,3-oxazepan-3-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine

5-[1-butan-2-yl-5-[3-(1,3-oxazepan-3-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine (PubChem CID 123165614) has the molecular formula C24H33F2N5O2 and a molecular weight of 461.56 g/mol. Its IUPAC name is 5-[1-butan-2-yl-5-[3-(1,3-oxazepan-3-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine.

Molecular Properties

• Compound Name: 5-[1-butan-2-yl-5-[3-(1,3-oxazepan-3-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine
• PubChem CID: 123165614
• Molecular Formula: C24H33F2N5O2
• Molecular Weight: 461.56 g/mol
• Exact Mass: 461.26
• IUPAC Name: 5-[1-butan-2-yl-5-[3-(1,3-oxazepan-3-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine
• SMILES: CCC(C)n1nc(-c2cnc(N)c(OC(F)F)c2)cc1C1C2CC(N3CCCCOC3)CC21
• InChI: InChI=1S/C24H33F2N5O2/c1-3-14(2)31-20(11-19(29-31)15-8-21(33-24(25)26)23(27)28-12-15)22-17-9-16(10-18(17)22)30-6-4-5-7-32-13-30/h8,11-12,14,16-18,22,24H,3-7,9-10,13H2,1-2H3,(H2,27,28)
• InChIKey: ACMBTDYLZNRZBY-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 78.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.56
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[1-butan-2-yl-5-[3-(1,3-oxazepan-3-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine?

The IUPAC name of 5-[1-butan-2-yl-5-[3-(1,3-oxazepan-3-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine (CID 123165614) is 5-[1-butan-2-yl-5-[3-(1,3-oxazepan-3-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine.

What is the SMILES notation for 5-[1-butan-2-yl-5-[3-(1,3-oxazepan-3-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine?

The canonical SMILES for 5-[1-butan-2-yl-5-[3-(1,3-oxazepan-3-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine is CCC(C)n1nc(-c2cnc(N)c(OC(F)F)c2)cc1C1C2CC(N3CCCCOC3)CC21.

What is the InChIKey of 5-[1-butan-2-yl-5-[3-(1,3-oxazepan-3-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine?

The InChIKey is ACMBTDYLZNRZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F2N5O2/c1-3-14(2)31-20(11-19(29-31)15-8-21(33-24(25)26)23(27)28-12-15)22-17-9-16(10-18(17)22)30-6-4-5-7-32-13-30/h8,11-12,14,16-18,22,24H,3-7,9-10,13H2,1-2H3,(H2,27,28).

What are the key properties of 5-[1-butan-2-yl-5-[3-(1,3-oxazepan-3-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine?

5-[1-butan-2-yl-5-[3-(1,3-oxazepan-3-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine has a molecular weight of 461.56 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-butan-2-yl-5-[3-(1,3-oxazepan-3-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine is sourced from PubChem (CID 123165614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).