(3S,6S)-2-(4-fluorophenyl)sulfinyl-6-methyl-N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C23H20F4N6O2S — CID 145136580

About (3S,6S)-2-(4-fluorophenyl)sulfinyl-6-methyl-N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(3S,6S)-2-(4-fluorophenyl)sulfinyl-6-methyl-N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 145136580) has the molecular formula C23H20F4N6O2S and a molecular weight of 520.51 g/mol. Its IUPAC name is (3S,6S)-2-(4-fluorophenyl)sulfinyl-6-methyl-N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: (3S,6S)-2-(4-fluorophenyl)sulfinyl-6-methyl-N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 145136580
• Molecular Formula: C23H20F4N6O2S
• Molecular Weight: 520.51 g/mol
• Exact Mass: 520.13
• IUPAC Name: (3S,6S)-2-(4-fluorophenyl)sulfinyl-6-methyl-N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: C[C@H]1C2C[C@@H](C(=O)NCc3cc(-c4cnc(C(F)(F)F)nc4)ncn3)N(S(=O)c3ccc(F)cc3)C21
• InChI: InChI=1S/C23H20F4N6O2S/c1-12-17-7-19(33(20(12)17)36(35)16-4-2-14(24)3-5-16)21(34)28-10-15-6-18(32-11-31-15)13-8-29-22(30-9-13)23(25,26)27/h2-6,8-9,11-12,17,19-20H,7,10H2,1H3,(H,28,34)/t12-,17?,19-,20?,36?/m0/s1
• InChIKey: WNHVDMIRUIUKFW-WWDXNIRESA-N
• XLogP: 3.14
• TPSA: 100.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.51
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-2-(4-fluorophenyl)sulfinyl-6-methyl-N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The IUPAC name of (3S,6S)-2-(4-fluorophenyl)sulfinyl-6-methyl-N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 145136580) is (3S,6S)-2-(4-fluorophenyl)sulfinyl-6-methyl-N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

What is the SMILES notation for (3S,6S)-2-(4-fluorophenyl)sulfinyl-6-methyl-N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The canonical SMILES for (3S,6S)-2-(4-fluorophenyl)sulfinyl-6-methyl-N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is C[C@H]1C2C[C@@H](C(=O)NCc3cc(-c4cnc(C(F)(F)F)nc4)ncn3)N(S(=O)c3ccc(F)cc3)C21.

What is the InChIKey of (3S,6S)-2-(4-fluorophenyl)sulfinyl-6-methyl-N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The InChIKey is WNHVDMIRUIUKFW-WWDXNIRESA-N. The full InChI is InChI=1S/C23H20F4N6O2S/c1-12-17-7-19(33(20(12)17)36(35)16-4-2-14(24)3-5-16)21(34)28-10-15-6-18(32-11-31-15)13-8-29-22(30-9-13)23(25,26)27/h2-6,8-9,11-12,17,19-20H,7,10H2,1H3,(H,28,34)/t12-,17?,19-,20?,36?/m0/s1.

What are the key properties of (3S,6S)-2-(4-fluorophenyl)sulfinyl-6-methyl-N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

(3S,6S)-2-(4-fluorophenyl)sulfinyl-6-methyl-N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 520.51 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S)-2-(4-fluorophenyl)sulfinyl-6-methyl-N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 145136580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).