(1R,3S,5R)-2-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]bicyclo[3.1.0]hexane-3-carboxamide

C24H20F4N4O3S — CID 146374884

About (1R,3S,5R)-2-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]bicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]bicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 146374884) has the molecular formula C24H20F4N4O3S and a molecular weight of 520.51 g/mol. Its IUPAC name is (1R,3S,5R)-2-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]bicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: (1R,3S,5R)-2-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]bicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 146374884
• Molecular Formula: C24H20F4N4O3S
• Molecular Weight: 520.51 g/mol
• Exact Mass: 520.12
• IUPAC Name: (1R,3S,5R)-2-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]bicyclo[3.1.0]hexane-3-carboxamide
• SMILES: O=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1C[C@H]2C[C@H]2C1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C24H20F4N4O3S/c25-15-2-4-17(5-3-15)36(34,35)22-18-7-14(18)8-19(22)23(33)30-11-16-9-20(32-12-31-16)13-1-6-21(29-10-13)24(26,27)28/h1-6,9-10,12,14,18-19,22H,7-8,11H2,(H,30,33)/t14-,18-,19-,22?/m1/s1
• InChIKey: CBYDUYDMWMWONM-IBBXYBPXSA-N
• XLogP: 3.81
• TPSA: 101.91 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	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]bicyclo[3.1.0]hexane-3-carboxamide?

The IUPAC name of (1R,3S,5R)-2-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]bicyclo[3.1.0]hexane-3-carboxamide (CID 146374884) is (1R,3S,5R)-2-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]bicyclo[3.1.0]hexane-3-carboxamide.

What is the SMILES notation for (1R,3S,5R)-2-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]bicyclo[3.1.0]hexane-3-carboxamide?

The canonical SMILES for (1R,3S,5R)-2-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]bicyclo[3.1.0]hexane-3-carboxamide is O=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1C[C@H]2C[C@H]2C1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of (1R,3S,5R)-2-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]bicyclo[3.1.0]hexane-3-carboxamide?

The InChIKey is CBYDUYDMWMWONM-IBBXYBPXSA-N. The full InChI is InChI=1S/C24H20F4N4O3S/c25-15-2-4-17(5-3-15)36(34,35)22-18-7-14(18)8-19(22)23(33)30-11-16-9-20(32-12-31-16)13-1-6-21(29-10-13)24(26,27)28/h1-6,9-10,12,14,18-19,22H,7-8,11H2,(H,30,33)/t14-,18-,19-,22?/m1/s1.

What are the key properties of (1R,3S,5R)-2-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]bicyclo[3.1.0]hexane-3-carboxamide?

(1R,3S,5R)-2-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]bicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 520.51 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,5R)-2-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]bicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 146374884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).