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

C22H19ClF4N6O3S — CID 134257454

IUPAC(2S,5S)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidine-2-carboxamide
SMILESC[C@H]1CC[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2Cl)N1S(=O)(=O)c1ccc(F)cn1
InChIInChI=1S/C22H19ClF4N6O3S/c1-12-2-4-18(33(12)37(35,36)19-5-3-15(24)10-29-19)20(34)30-7-13-6-17(28-11-16(13)23)14-8-31-21(32-9-14)22(25,26)27/h3,5-6,8-12,18H,2,4,7H2,1H3,(H,30,34)/t12-,18-/m0/s1
InChIKeyODCJTUOEJCZOHQ-SGTLLEGYSA-N
MW558.95 g/mol
LogP3.60
Rot. Bonds6

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

(2S,5S)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidine-2-carboxamide (PubChem CID 134257454) has the molecular formula C22H19ClF4N6O3S and a molecular weight of 558.95 g/mol. Its IUPAC name is (2S,5S)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,5S)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidine-2-carboxamide
PubChem CID134257454
Molecular FormulaC22H19ClF4N6O3S
Molecular Weight558.95 g/mol
Exact Mass558.09
IUPAC Name(2S,5S)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidine-2-carboxamide
SMILESC[C@H]1CC[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2Cl)N1S(=O)(=O)c1ccc(F)cn1
InChIInChI=1S/C22H19ClF4N6O3S/c1-12-2-4-18(33(12)37(35,36)19-5-3-15(24)10-29-19)20(34)30-7-13-6-17(28-11-16(13)23)14-8-31-21(32-9-14)22(25,26)27/h3,5-6,8-12,18H,2,4,7H2,1H3,(H,30,34)/t12-,18-/m0/s1
InChIKeyODCJTUOEJCZOHQ-SGTLLEGYSA-N
XLogP3.60
TPSA118.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.95
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S,5S)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,5S)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidine-2-carboxamide (CID 134257454) is (2S,5S)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,5S)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,5S)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidine-2-carboxamide is C[C@H]1CC[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2Cl)N1S(=O)(=O)c1ccc(F)cn1.
What is the InChIKey of (2S,5S)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidine-2-carboxamide?
The InChIKey is ODCJTUOEJCZOHQ-SGTLLEGYSA-N. The full InChI is InChI=1S/C22H19ClF4N6O3S/c1-12-2-4-18(33(12)37(35,36)19-5-3-15(24)10-29-19)20(34)30-7-13-6-17(28-11-16(13)23)14-8-31-21(32-9-14)22(25,26)27/h3,5-6,8-12,18H,2,4,7H2,1H3,(H,30,34)/t12-,18-/m0/s1.
What are the key properties of (2S,5S)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidine-2-carboxamide?
(2S,5S)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidine-2-carboxamide has a molecular weight of 558.95 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 134257454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).