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

C23H19F6N5O3S — CID 122534006

IUPAC(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide
SMILESC[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)c(F)cn2)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H19F6N5O3S/c1-12-18(25)7-20(34(12)38(36,37)16-4-2-14(24)3-5-16)21(35)31-10-15-6-17(19(26)11-30-15)13-8-32-22(33-9-13)23(27,28)29/h2-6,8-9,11-12,18,20H,7,10H2,1H3,(H,31,35)/t12-,18+,20-/m0/s1
InChIKeyPIHLKVAETFVCON-UOXRKKOCSA-N
MW559.49 g/mol
LogP3.64
Rot. Bonds6

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

(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide (PubChem CID 122534006) has the molecular formula C23H19F6N5O3S and a molecular weight of 559.49 g/mol. Its IUPAC name is (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide
PubChem CID122534006
Molecular FormulaC23H19F6N5O3S
Molecular Weight559.49 g/mol
Exact Mass559.11
IUPAC Name(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide
SMILESC[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)c(F)cn2)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H19F6N5O3S/c1-12-18(25)7-20(34(12)38(36,37)16-4-2-14(24)3-5-16)21(35)31-10-15-6-17(19(26)11-30-15)13-8-32-22(33-9-13)23(27,28)29/h2-6,8-9,11-12,18,20H,7,10H2,1H3,(H,31,35)/t12-,18+,20-/m0/s1
InChIKeyPIHLKVAETFVCON-UOXRKKOCSA-N
XLogP3.64
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.49
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide (CID 122534006) is (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide is C[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)c(F)cn2)N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide?
The InChIKey is PIHLKVAETFVCON-UOXRKKOCSA-N. The full InChI is InChI=1S/C23H19F6N5O3S/c1-12-18(25)7-20(34(12)38(36,37)16-4-2-14(24)3-5-16)21(35)31-10-15-6-17(19(26)11-30-15)13-8-32-22(33-9-13)23(27,28)29/h2-6,8-9,11-12,18,20H,7,10H2,1H3,(H,31,35)/t12-,18+,20-/m0/s1.
What are the key properties of (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide?
(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide has a molecular weight of 559.49 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 122534006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).