3-(difluoromethoxy)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-6-[(1S,4S)-2-thia-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine;formic acid

C20H23F3N6O3S — CID 118876429

About 3-(difluoromethoxy)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-6-[(1S,4S)-2-thia-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine;formic acid

3-(difluoromethoxy)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-6-[(1S,4S)-2-thia-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine;formic acid (PubChem CID 118876429) has the molecular formula C20H23F3N6O3S and a molecular weight of 484.50 g/mol. Its IUPAC name is 3-(difluoromethoxy)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-6-[(1S,4S)-2-thia-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine;formic acid.

Molecular Properties

• Compound Name: 3-(difluoromethoxy)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-6-[(1S,4S)-2-thia-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine;formic acid
• PubChem CID: 118876429
• Molecular Formula: C20H23F3N6O3S
• Molecular Weight: 484.50 g/mol
• Exact Mass: 484.15
• IUPAC Name: 3-(difluoromethoxy)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-6-[(1S,4S)-2-thia-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine;formic acid
• SMILES: Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CS4)nc(N3CC[C@@H](F)C3)n2)cc1OC(F)F.O=CO
• InChI: InChI=1S/C19H21F3N6OS.CH2O2/c20-11-1-2-27(7-11)19-25-14(10-3-15(29-18(21)22)17(23)24-6-10)5-16(26-19)28-8-13-4-12(28)9-30-13;2-1-3/h3,5-6,11-13,18H,1-2,4,7-9H2,(H2,23,24);1H,(H,2,3)/t11-,12+,13+;/m1./s1
• InChIKey: TWJIDCSECNUGBB-UQGASIHSSA-N
• XLogP: 2.67
• TPSA: 117.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.50
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-6-[(1S,4S)-2-thia-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine;formic acid?

The IUPAC name of 3-(difluoromethoxy)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-6-[(1S,4S)-2-thia-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine;formic acid (CID 118876429) is 3-(difluoromethoxy)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-6-[(1S,4S)-2-thia-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine;formic acid.

What is the SMILES notation for 3-(difluoromethoxy)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-6-[(1S,4S)-2-thia-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine;formic acid?

The canonical SMILES for 3-(difluoromethoxy)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-6-[(1S,4S)-2-thia-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine;formic acid is Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CS4)nc(N3CC[C@@H](F)C3)n2)cc1OC(F)F.O=CO.

What is the InChIKey of 3-(difluoromethoxy)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-6-[(1S,4S)-2-thia-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine;formic acid?

The InChIKey is TWJIDCSECNUGBB-UQGASIHSSA-N. The full InChI is InChI=1S/C19H21F3N6OS.CH2O2/c20-11-1-2-27(7-11)19-25-14(10-3-15(29-18(21)22)17(23)24-6-10)5-16(26-19)28-8-13-4-12(28)9-30-13;2-1-3/h3,5-6,11-13,18H,1-2,4,7-9H2,(H2,23,24);1H,(H,2,3)/t11-,12+,13+;/m1./s1.

What are the key properties of 3-(difluoromethoxy)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-6-[(1S,4S)-2-thia-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine;formic acid?

3-(difluoromethoxy)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-6-[(1S,4S)-2-thia-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine;formic acid has a molecular weight of 484.50 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(difluoromethoxy)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-6-[(1S,4S)-2-thia-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine;formic acid is sourced from PubChem (CID 118876429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).