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

C23H20F5N5O3S — CID 118019700

IUPAC(2R,3S)-3-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]2[C@@H](F)CCN2S(=O)(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C23H20F5N5O3S/c1-13-8-14(15-10-30-22(31-11-15)23(26,27)28)9-17(32-13)12-29-21(34)20-19(25)6-7-33(20)37(35,36)18-4-2-16(24)3-5-18/h2-5,8-11,19-20H,6-7,12H2,1H3,(H,29,34)/t19-,20-/m0/s1
InChIKeyBITJIBOQHOBSEQ-PMACEKPBSA-N
MW541.50 g/mol
LogP3.42
Rot. Bonds6

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

(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 118019700) has the molecular formula C23H20F5N5O3S and a molecular weight of 541.50 g/mol. Its IUPAC name is (2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
PubChem CID118019700
Molecular FormulaC23H20F5N5O3S
Molecular Weight541.50 g/mol
Exact Mass541.12
IUPAC Name(2R,3S)-3-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]2[C@@H](F)CCN2S(=O)(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C23H20F5N5O3S/c1-13-8-14(15-10-30-22(31-11-15)23(26,27)28)9-17(32-13)12-29-21(34)20-19(25)6-7-33(20)37(35,36)18-4-2-16(24)3-5-18/h2-5,8-11,19-20H,6-7,12H2,1H3,(H,29,34)/t19-,20-/m0/s1
InChIKeyBITJIBOQHOBSEQ-PMACEKPBSA-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 (2R,3S)-3-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 (2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide (CID 118019700) is (2R,3S)-3-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 (2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,3S)-3-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]2[C@@H](F)CCN2S(=O)(=O)c2ccc(F)cc2)n1.
What is the InChIKey of (2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is BITJIBOQHOBSEQ-PMACEKPBSA-N. The full InChI is InChI=1S/C23H20F5N5O3S/c1-13-8-14(15-10-30-22(31-11-15)23(26,27)28)9-17(32-13)12-29-21(34)20-19(25)6-7-33(20)37(35,36)18-4-2-16(24)3-5-18/h2-5,8-11,19-20H,6-7,12H2,1H3,(H,29,34)/t19-,20-/m0/s1.
What are the key properties of (2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?
(2R,3S)-3-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 (2R,3S)-3-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 118019700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).