2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(3,3-difluoroazetidine-1-carbonyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]methanone

C19H29F2N5O2 — CID 162450660

About 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(3,3-difluoroazetidine-1-carbonyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]methanone

2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(3,3-difluoroazetidine-1-carbonyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]methanone (PubChem CID 162450660) has the molecular formula C19H29F2N5O2 and a molecular weight of 397.47 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(3,3-difluoroazetidine-1-carbonyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]methanone.

Molecular Properties

• Compound Name: 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(3,3-difluoroazetidine-1-carbonyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]methanone
• PubChem CID: 162450660
• Molecular Formula: C19H29F2N5O2
• Molecular Weight: 397.47 g/mol
• Exact Mass: 397.23
• IUPAC Name: 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(3,3-difluoroazetidine-1-carbonyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]methanone
• SMILES: O=C(C1CC2CCCCC2N1)N1CCC2NNC(C(=O)N3CC(F)(F)C3)C2C1
• InChI: InChI=1S/C19H29F2N5O2/c20-19(21)9-26(10-19)18(28)16-12-8-25(6-5-14(12)23-24-16)17(27)15-7-11-3-1-2-4-13(11)22-15/h11-16,22-24H,1-10H2
• InChIKey: XBVHZCVMQSSMPP-UHFFFAOYSA-N
• XLogP: 0.08
• TPSA: 76.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.47
LogP ≤ 5	0.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(3,3-difluoroazetidine-1-carbonyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]methanone (CID 162450660) is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(3,3-difluoroazetidine-1-carbonyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]methanone.

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

The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(3,3-difluoroazetidine-1-carbonyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]methanone is O=C(C1CC2CCCCC2N1)N1CCC2NNC(C(=O)N3CC(F)(F)C3)C2C1.

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

The InChIKey is XBVHZCVMQSSMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F2N5O2/c20-19(21)9-26(10-19)18(28)16-12-8-25(6-5-14(12)23-24-16)17(27)15-7-11-3-1-2-4-13(11)22-15/h11-16,22-24H,1-10H2.

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

2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(3,3-difluoroazetidine-1-carbonyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]methanone has a molecular weight of 397.47 g/mol, XLogP of 0.08, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(3,3-difluoroazetidine-1-carbonyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]methanone is sourced from PubChem (CID 162450660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).