3-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(3S)-2-(3,4-difluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one

C25H19F7N4O3S — CID 147870976

About 3-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(3S)-2-(3,4-difluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one

3-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(3S)-2-(3,4-difluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one (PubChem CID 147870976) has the molecular formula C25H19F7N4O3S and a molecular weight of 588.51 g/mol. Its IUPAC name is 3-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(3S)-2-(3,4-difluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(3S)-2-(3,4-difluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one
• PubChem CID: 147870976
• Molecular Formula: C25H19F7N4O3S
• Molecular Weight: 588.51 g/mol
• Exact Mass: 588.11
• IUPAC Name: 3-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(3S)-2-(3,4-difluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one
• SMILES: O=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1C(F)F)[C@@H]1C2CC(C2)N1S(=O)(=O)c1ccc(F)c(F)c1
• InChI: InChI=1S/C25H19F7N4O3S/c26-18-3-2-16(8-19(18)27)40(38,39)36-15-5-13(6-15)22(36)21(37)4-1-12-7-20(33-11-17(12)23(28)29)14-9-34-24(35-10-14)25(30,31)32/h2-3,7-11,13,15,22-23H,1,4-6H2/t13?,15?,22-/m0/s1
• InChIKey: HYPJMAHPMSSGEB-IAQXUPPSSA-N
• XLogP: 5.13
• TPSA: 93.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.51
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(3S)-2-(3,4-difluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one?

The IUPAC name of 3-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(3S)-2-(3,4-difluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one (CID 147870976) is 3-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(3S)-2-(3,4-difluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one.

What is the SMILES notation for 3-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(3S)-2-(3,4-difluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one?

The canonical SMILES for 3-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(3S)-2-(3,4-difluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one is O=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1C(F)F)[C@@H]1C2CC(C2)N1S(=O)(=O)c1ccc(F)c(F)c1.

What is the InChIKey of 3-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(3S)-2-(3,4-difluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one?

The InChIKey is HYPJMAHPMSSGEB-IAQXUPPSSA-N. The full InChI is InChI=1S/C25H19F7N4O3S/c26-18-3-2-16(8-19(18)27)40(38,39)36-15-5-13(6-15)22(36)21(37)4-1-12-7-20(33-11-17(12)23(28)29)14-9-34-24(35-10-14)25(30,31)32/h2-3,7-11,13,15,22-23H,1,4-6H2/t13?,15?,22-/m0/s1.

What are the key properties of 3-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(3S)-2-(3,4-difluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one?

3-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(3S)-2-(3,4-difluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one has a molecular weight of 588.51 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(3S)-2-(3,4-difluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one is sourced from PubChem (CID 147870976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).