(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide

C23H20F5N5O3S — CID 118019658

IUPAC(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1cc(-c2cnc(C(F)(F)F)nc2)cc(CNC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C23H20F5N5O3S/c1-13-6-14(15-9-30-22(31-10-15)23(26,27)28)7-18(32-13)11-29-21(34)20-8-17(25)12-33(20)37(35,36)19-4-2-16(24)3-5-19/h2-7,9-10,17,20H,8,11-12H2,1H3,(H,29,34)/t17-,20+/m1/s1
InChIKeyQBWAUZYYCCITQO-XLIONFOSSA-N
MW541.50 g/mol
LogP3.42
Rot. Bonds6

About (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 118019658) has the molecular formula C23H20F5N5O3S and a molecular weight of 541.50 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
PubChem CID118019658
Molecular FormulaC23H20F5N5O3S
Molecular Weight541.50 g/mol
Exact Mass541.12
IUPAC Name(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1cc(-c2cnc(C(F)(F)F)nc2)cc(CNC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C23H20F5N5O3S/c1-13-6-14(15-9-30-22(31-10-15)23(26,27)28)7-18(32-13)11-29-21(34)20-8-17(25)12-33(20)37(35,36)19-4-2-16(24)3-5-19/h2-7,9-10,17,20H,8,11-12H2,1H3,(H,29,34)/t17-,20+/m1/s1
InChIKeyQBWAUZYYCCITQO-XLIONFOSSA-N
XLogP3.42
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.50
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide (CID 118019658) is (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide is Cc1cc(-c2cnc(C(F)(F)F)nc2)cc(CNC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)n1.
What is the InChIKey of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is QBWAUZYYCCITQO-XLIONFOSSA-N. The full InChI is InChI=1S/C23H20F5N5O3S/c1-13-6-14(15-9-30-22(31-10-15)23(26,27)28)7-18(32-13)11-29-21(34)20-8-17(25)12-33(20)37(35,36)19-4-2-16(24)3-5-19/h2-7,9-10,17,20H,8,11-12H2,1H3,(H,29,34)/t17-,20+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 541.50 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118019658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).