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

C23H19ClF6N6O3S — CID 134257470

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

(2S,5S)-1-[(5-chloro-2-pyridinyl)sulfonyl]-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 134257470) has the molecular formula C23H19ClF6N6O3S and a molecular weight of 608.95 g/mol. Its IUPAC name is (2S,5S)-1-[(5-chloro-2-pyridinyl)sulfonyl]-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,5S)-1-[(5-chloro-2-pyridinyl)sulfonyl]-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 134257470
• Molecular Formula: C23H19ClF6N6O3S
• Molecular Weight: 608.95 g/mol
• Exact Mass: 608.08
• IUPAC Name: (2S,5S)-1-[(5-chloro-2-pyridinyl)sulfonyl]-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
• SMILES: C[C@H]1CC[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2C(F)(F)F)N1S(=O)(=O)c1ccc(Cl)cn1
• InChI: InChI=1S/C23H19ClF6N6O3S/c1-12-2-4-18(36(12)40(38,39)19-5-3-15(24)10-32-19)20(37)33-7-13-6-17(31-11-16(13)22(25,26)27)14-8-34-21(35-9-14)23(28,29)30/h3,5-6,8-12,18H,2,4,7H2,1H3,(H,33,37)/t12-,18-/m0/s1
• InChIKey: IQVBYIPZLQWOKN-SGTLLEGYSA-N
• XLogP: 4.48
• TPSA: 118.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.95
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S,5S)-1-[(5-chloro-2-pyridinyl)sulfonyl]-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (CID 134257470) is (2S,5S)-1-[(5-chloro-2-pyridinyl)sulfonyl]-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,5S)-1-[(5-chloro-2-pyridinyl)sulfonyl]-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is C[C@H]1CC[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2C(F)(F)F)N1S(=O)(=O)c1ccc(Cl)cn1.

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

The InChIKey is IQVBYIPZLQWOKN-SGTLLEGYSA-N. The full InChI is InChI=1S/C23H19ClF6N6O3S/c1-12-2-4-18(36(12)40(38,39)19-5-3-15(24)10-32-19)20(37)33-7-13-6-17(31-11-16(13)22(25,26)27)14-8-34-21(35-9-14)23(28,29)30/h3,5-6,8-12,18H,2,4,7H2,1H3,(H,33,37)/t12-,18-/m0/s1.

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

(2S,5S)-1-[(5-chloro-2-pyridinyl)sulfonyl]-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 608.95 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-1-[(5-chloro-2-pyridinyl)sulfonyl]-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134257470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).