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

C23H19ClF5N5O3S — CID 122489392

IUPAC(2S,4R,5S)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)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)cc1
InChIInChI=1S/C23H19ClF5N5O3S/c1-12-18(26)7-20(34(12)38(36,37)16-4-2-15(25)3-5-16)21(35)31-8-13-6-19(30-11-17(13)24)14-9-32-22(33-10-14)23(27,28)29/h2-6,9-12,18,20H,7-8H2,1H3,(H,31,35)/t12-,18+,20-/m0/s1
InChIKeyIZLFWDRMGMPZOG-UOXRKKOCSA-N
MW575.95 g/mol
LogP4.16
Rot. Bonds6

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

(2S,4R,5S)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide (PubChem CID 122489392) has the molecular formula C23H19ClF5N5O3S and a molecular weight of 575.95 g/mol. Its IUPAC name is (2S,4R,5S)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)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-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
PubChem CID122489392
Molecular FormulaC23H19ClF5N5O3S
Molecular Weight575.95 g/mol
Exact Mass575.08
IUPAC Name(2S,4R,5S)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)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)cc1
InChIInChI=1S/C23H19ClF5N5O3S/c1-12-18(26)7-20(34(12)38(36,37)16-4-2-15(25)3-5-16)21(35)31-8-13-6-19(30-11-17(13)24)14-9-32-22(33-10-14)23(27,28)29/h2-6,9-12,18,20H,7-8H2,1H3,(H,31,35)/t12-,18+,20-/m0/s1
InChIKeyIZLFWDRMGMPZOG-UOXRKKOCSA-N
XLogP4.16
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.95
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,4R,5S)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)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-(4-fluorophenyl)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-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide (CID 122489392) is (2S,4R,5S)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)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-(4-fluorophenyl)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-(4-fluorophenyl)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)cc1.
What is the InChIKey of (2S,4R,5S)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide?
The InChIKey is IZLFWDRMGMPZOG-UOXRKKOCSA-N. The full InChI is InChI=1S/C23H19ClF5N5O3S/c1-12-18(26)7-20(34(12)38(36,37)16-4-2-15(25)3-5-16)21(35)31-8-13-6-19(30-11-17(13)24)14-9-32-22(33-10-14)23(27,28)29/h2-6,9-12,18,20H,7-8H2,1H3,(H,31,35)/t12-,18+,20-/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-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide?
(2S,4R,5S)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide has a molecular weight of 575.95 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 122489392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).