6-[(3-aminooxan-4-yl)amino]-4-[3-(difluoromethyl)-1,2-thiazol-5-yl]-7-fluoro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-3-ol

C16H18F3N5O2S — CID 123743548

About 6-[(3-aminooxan-4-yl)amino]-4-[3-(difluoromethyl)-1,2-thiazol-5-yl]-7-fluoro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-3-ol

6-[(3-aminooxan-4-yl)amino]-4-[3-(difluoromethyl)-1,2-thiazol-5-yl]-7-fluoro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-3-ol (PubChem CID 123743548) has the molecular formula C16H18F3N5O2S and a molecular weight of 401.41 g/mol. Its IUPAC name is 6-[(3-aminooxan-4-yl)amino]-4-[3-(difluoromethyl)-1,2-thiazol-5-yl]-7-fluoro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-3-ol.

Molecular Properties

• Compound Name: 6-[(3-aminooxan-4-yl)amino]-4-[3-(difluoromethyl)-1,2-thiazol-5-yl]-7-fluoro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-3-ol
• PubChem CID: 123743548
• Molecular Formula: C16H18F3N5O2S
• Molecular Weight: 401.41 g/mol
• Exact Mass: 401.11
• IUPAC Name: 6-[(3-aminooxan-4-yl)amino]-4-[3-(difluoromethyl)-1,2-thiazol-5-yl]-7-fluoro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-3-ol
• SMILES: NC1COCCC1Nc1nc(-c2cc(C(F)F)ns2)c2c(c1F)CNC2O
• InChI: InChI=1S/C16H18F3N5O2S/c17-12-6-4-21-16(25)11(6)13(10-3-9(14(18)19)24-27-10)23-15(12)22-8-1-2-26-5-7(8)20/h3,7-8,14,16,21,25H,1-2,4-5,20H2,(H,22,23)
• InChIKey: VHHXEPPZQORWPM-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 105.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.41
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[(3-aminooxan-4-yl)amino]-4-[3-(difluoromethyl)-1,2-thiazol-5-yl]-7-fluoro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-3-ol?

The IUPAC name of 6-[(3-aminooxan-4-yl)amino]-4-[3-(difluoromethyl)-1,2-thiazol-5-yl]-7-fluoro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-3-ol (CID 123743548) is 6-[(3-aminooxan-4-yl)amino]-4-[3-(difluoromethyl)-1,2-thiazol-5-yl]-7-fluoro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-3-ol.

What is the SMILES notation for 6-[(3-aminooxan-4-yl)amino]-4-[3-(difluoromethyl)-1,2-thiazol-5-yl]-7-fluoro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-3-ol?

The canonical SMILES for 6-[(3-aminooxan-4-yl)amino]-4-[3-(difluoromethyl)-1,2-thiazol-5-yl]-7-fluoro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-3-ol is NC1COCCC1Nc1nc(-c2cc(C(F)F)ns2)c2c(c1F)CNC2O.

What is the InChIKey of 6-[(3-aminooxan-4-yl)amino]-4-[3-(difluoromethyl)-1,2-thiazol-5-yl]-7-fluoro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-3-ol?

The InChIKey is VHHXEPPZQORWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5O2S/c17-12-6-4-21-16(25)11(6)13(10-3-9(14(18)19)24-27-10)23-15(12)22-8-1-2-26-5-7(8)20/h3,7-8,14,16,21,25H,1-2,4-5,20H2,(H,22,23).

What are the key properties of 6-[(3-aminooxan-4-yl)amino]-4-[3-(difluoromethyl)-1,2-thiazol-5-yl]-7-fluoro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-3-ol?

6-[(3-aminooxan-4-yl)amino]-4-[3-(difluoromethyl)-1,2-thiazol-5-yl]-7-fluoro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-3-ol has a molecular weight of 401.41 g/mol, XLogP of 1.90, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3-aminooxan-4-yl)amino]-4-[3-(difluoromethyl)-1,2-thiazol-5-yl]-7-fluoro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-3-ol is sourced from PubChem (CID 123743548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).