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

C22H18ClF5N6O3S — CID 134257463

IUPAC(2S,4R,5S)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidine-2-carboxamide
SMILESC[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2Cl)N1S(=O)(=O)c1ccc(F)cn1
InChIInChI=1S/C22H18ClF5N6O3S/c1-11-16(25)5-18(34(11)38(36,37)19-3-2-14(24)9-30-19)20(35)31-6-12-4-17(29-10-15(12)23)13-7-32-21(33-8-13)22(26,27)28/h2-4,7-11,16,18H,5-6H2,1H3,(H,31,35)/t11-,16+,18-/m0/s1
InChIKeyXTZQKNGIIRWSNR-LSKLOWJMSA-N
MW576.94 g/mol
LogP3.55
Rot. Bonds6

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

(2S,4R,5S)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidine-2-carboxamide (PubChem CID 134257463) has the molecular formula C22H18ClF5N6O3S and a molecular weight of 576.94 g/mol. Its IUPAC name is (2S,4R,5S)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R,5S)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidine-2-carboxamide
PubChem CID134257463
Molecular FormulaC22H18ClF5N6O3S
Molecular Weight576.94 g/mol
Exact Mass576.08
IUPAC Name(2S,4R,5S)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidine-2-carboxamide
SMILESC[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2Cl)N1S(=O)(=O)c1ccc(F)cn1
InChIInChI=1S/C22H18ClF5N6O3S/c1-11-16(25)5-18(34(11)38(36,37)19-3-2-14(24)9-30-19)20(35)31-6-12-4-17(29-10-15(12)23)13-7-32-21(33-8-13)22(26,27)28/h2-4,7-11,16,18H,5-6H2,1H3,(H,31,35)/t11-,16+,18-/m0/s1
InChIKeyXTZQKNGIIRWSNR-LSKLOWJMSA-N
XLogP3.55
TPSA118.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.94
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S,4R,5S)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-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,4R,5S)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R,5S)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidine-2-carboxamide (CID 134257463) is (2S,4R,5S)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R,5S)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R,5S)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidine-2-carboxamide is C[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2Cl)N1S(=O)(=O)c1ccc(F)cn1.
What is the InChIKey of (2S,4R,5S)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidine-2-carboxamide?
The InChIKey is XTZQKNGIIRWSNR-LSKLOWJMSA-N. The full InChI is InChI=1S/C22H18ClF5N6O3S/c1-11-16(25)5-18(34(11)38(36,37)19-3-2-14(24)9-30-19)20(35)31-6-12-4-17(29-10-15(12)23)13-7-32-21(33-8-13)22(26,27)28/h2-4,7-11,16,18H,5-6H2,1H3,(H,31,35)/t11-,16+,18-/m0/s1.
What are the key properties of (2S,4R,5S)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidine-2-carboxamide?
(2S,4R,5S)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidine-2-carboxamide has a molecular weight of 576.94 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5S)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 134257463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).