(5S)-3-(difluoromethoxy)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide

C20H20F3N3O2 — CID 170447711

About (5S)-3-(difluoromethoxy)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide

(5S)-3-(difluoromethoxy)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide (PubChem CID 170447711) has the molecular formula C20H20F3N3O2 and a molecular weight of 391.39 g/mol. Its IUPAC name is (5S)-3-(difluoromethoxy)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide.

Molecular Properties

• Compound Name: (5S)-3-(difluoromethoxy)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
• PubChem CID: 170447711
• Molecular Formula: C20H20F3N3O2
• Molecular Weight: 391.39 g/mol
• Exact Mass: 391.15
• IUPAC Name: (5S)-3-(difluoromethoxy)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
• SMILES: Cc1ccc(NC(=O)N2C3CC(OC(F)F)C[C@@H]2C3)cc1-c1cncc(F)c1
• InChI: InChI=1S/C20H20F3N3O2/c1-11-2-3-14(5-18(11)12-4-13(21)10-24-9-12)25-20(27)26-15-6-16(26)8-17(7-15)28-19(22)23/h2-5,9-10,15-17,19H,6-8H2,1H3,(H,25,27)/t15-,16?,17?/m0/s1
• InChIKey: IFQBRBNGRRGAPC-GTPINHCMSA-N
• XLogP: 4.57
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.39
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(difluoromethoxy)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide?

The IUPAC name of (5S)-3-(difluoromethoxy)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide (CID 170447711) is (5S)-3-(difluoromethoxy)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide.

What is the SMILES notation for (5S)-3-(difluoromethoxy)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide?

The canonical SMILES for (5S)-3-(difluoromethoxy)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide is Cc1ccc(NC(=O)N2C3CC(OC(F)F)C[C@@H]2C3)cc1-c1cncc(F)c1.

What is the InChIKey of (5S)-3-(difluoromethoxy)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide?

The InChIKey is IFQBRBNGRRGAPC-GTPINHCMSA-N. The full InChI is InChI=1S/C20H20F3N3O2/c1-11-2-3-14(5-18(11)12-4-13(21)10-24-9-12)25-20(27)26-15-6-16(26)8-17(7-15)28-19(22)23/h2-5,9-10,15-17,19H,6-8H2,1H3,(H,25,27)/t15-,16?,17?/m0/s1.

What are the key properties of (5S)-3-(difluoromethoxy)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide?

(5S)-3-(difluoromethoxy)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide has a molecular weight of 391.39 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-3-(difluoromethoxy)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide is sourced from PubChem (CID 170447711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).