[3-(1-bicyclo[1.1.1]pentanyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-(4,5-difluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)methanone

C20H30F2N4O — CID 162450663

About [3-(1-bicyclo[1.1.1]pentanyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-(4,5-difluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)methanone

[3-(1-bicyclo[1.1.1]pentanyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-(4,5-difluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)methanone (PubChem CID 162450663) has the molecular formula C20H30F2N4O and a molecular weight of 380.48 g/mol. Its IUPAC name is [3-(1-bicyclo[1.1.1]pentanyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-(4,5-difluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)methanone.

Molecular Properties

• Compound Name: [3-(1-bicyclo[1.1.1]pentanyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-(4,5-difluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)methanone
• PubChem CID: 162450663
• Molecular Formula: C20H30F2N4O
• Molecular Weight: 380.48 g/mol
• Exact Mass: 380.24
• IUPAC Name: [3-(1-bicyclo[1.1.1]pentanyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-(4,5-difluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)methanone
• SMILES: O=C(C1CC2C(CCC(F)C2F)N1)N1CCC2NNC(C34CC(C3)C4)C2C1
• InChI: InChI=1S/C20H30F2N4O/c21-13-1-2-14-11(17(13)22)5-16(23-14)19(27)26-4-3-15-12(9-26)18(25-24-15)20-6-10(7-20)8-20/h10-18,23-25H,1-9H2
• InChIKey: KVHLECOTZXTCBJ-UHFFFAOYSA-N
• XLogP: 1.30
• TPSA: 56.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.48
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [3-(1-bicyclo[1.1.1]pentanyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-(4,5-difluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)methanone?

The IUPAC name of [3-(1-bicyclo[1.1.1]pentanyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-(4,5-difluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)methanone (CID 162450663) is [3-(1-bicyclo[1.1.1]pentanyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-(4,5-difluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)methanone.

What is the SMILES notation for [3-(1-bicyclo[1.1.1]pentanyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-(4,5-difluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)methanone?

The canonical SMILES for [3-(1-bicyclo[1.1.1]pentanyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-(4,5-difluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)methanone is O=C(C1CC2C(CCC(F)C2F)N1)N1CCC2NNC(C34CC(C3)C4)C2C1.

What is the InChIKey of [3-(1-bicyclo[1.1.1]pentanyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-(4,5-difluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)methanone?

The InChIKey is KVHLECOTZXTCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F2N4O/c21-13-1-2-14-11(17(13)22)5-16(23-14)19(27)26-4-3-15-12(9-26)18(25-24-15)20-6-10(7-20)8-20/h10-18,23-25H,1-9H2.

What are the key properties of [3-(1-bicyclo[1.1.1]pentanyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-(4,5-difluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)methanone?

[3-(1-bicyclo[1.1.1]pentanyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-(4,5-difluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)methanone has a molecular weight of 380.48 g/mol, XLogP of 1.30, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(1-bicyclo[1.1.1]pentanyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-(4,5-difluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)methanone is sourced from PubChem (CID 162450663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).