(2R,4R,5R)-1-[(5-chloro-3-pyridinyl)sulfonyl]-4-fluoro-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide

C23H18ClF7N6O3S — CID 134249046

About (2R,4R,5R)-1-[(5-chloro-3-pyridinyl)sulfonyl]-4-fluoro-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide

(2R,4R,5R)-1-[(5-chloro-3-pyridinyl)sulfonyl]-4-fluoro-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 134249046) has the molecular formula C23H18ClF7N6O3S and a molecular weight of 626.94 g/mol. Its IUPAC name is (2R,4R,5R)-1-[(5-chloro-3-pyridinyl)sulfonyl]-4-fluoro-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4R,5R)-1-[(5-chloro-3-pyridinyl)sulfonyl]-4-fluoro-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 134249046
• Molecular Formula: C23H18ClF7N6O3S
• Molecular Weight: 626.94 g/mol
• Exact Mass: 626.07
• IUPAC Name: (2R,4R,5R)-1-[(5-chloro-3-pyridinyl)sulfonyl]-4-fluoro-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
• SMILES: C[C@@H]1[C@H](F)C[C@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2C(F)(F)F)N1S(=O)(=O)c1cncc(Cl)c1
• InChI: InChI=1S/C23H18ClF7N6O3S/c1-11-17(25)4-19(37(11)41(39,40)15-3-14(24)8-32-9-15)20(38)34-5-12-2-18(33-10-16(12)22(26,27)28)13-6-35-21(36-7-13)23(29,30)31/h2-3,6-11,17,19H,4-5H2,1H3,(H,34,38)/t11-,17-,19-/m1/s1
• InChIKey: ULSOSDDCQWBUAD-BAXPTACRSA-N
• XLogP: 4.43
• TPSA: 118.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.94
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R)-1-[(5-chloro-3-pyridinyl)sulfonyl]-4-fluoro-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R,4R,5R)-1-[(5-chloro-3-pyridinyl)sulfonyl]-4-fluoro-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (CID 134249046) is (2R,4R,5R)-1-[(5-chloro-3-pyridinyl)sulfonyl]-4-fluoro-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,4R,5R)-1-[(5-chloro-3-pyridinyl)sulfonyl]-4-fluoro-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R,4R,5R)-1-[(5-chloro-3-pyridinyl)sulfonyl]-4-fluoro-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is C[C@@H]1[C@H](F)C[C@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2C(F)(F)F)N1S(=O)(=O)c1cncc(Cl)c1.

What is the InChIKey of (2R,4R,5R)-1-[(5-chloro-3-pyridinyl)sulfonyl]-4-fluoro-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is ULSOSDDCQWBUAD-BAXPTACRSA-N. The full InChI is InChI=1S/C23H18ClF7N6O3S/c1-11-17(25)4-19(37(11)41(39,40)15-3-14(24)8-32-9-15)20(38)34-5-12-2-18(33-10-16(12)22(26,27)28)13-6-35-21(36-7-13)23(29,30)31/h2-3,6-11,17,19H,4-5H2,1H3,(H,34,38)/t11-,17-,19-/m1/s1.

What are the key properties of (2R,4R,5R)-1-[(5-chloro-3-pyridinyl)sulfonyl]-4-fluoro-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?

(2R,4R,5R)-1-[(5-chloro-3-pyridinyl)sulfonyl]-4-fluoro-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 626.94 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,5R)-1-[(5-chloro-3-pyridinyl)sulfonyl]-4-fluoro-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134249046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).