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

C24H20F7N5O4S — CID 122489152

IUPAC(2S,4R,5S)-N-[[5-(difluoromethoxy)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-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)c(OC(F)F)cn2)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H20F7N5O4S/c1-12-18(26)7-19(36(12)41(38,39)16-4-2-14(25)3-5-16)21(37)33-10-15-6-17(20(11-32-15)40-23(27)28)13-8-34-22(35-9-13)24(29,30)31/h2-6,8-9,11-12,18-19,23H,7,10H2,1H3,(H,33,37)/t12-,18+,19-/m0/s1
InChIKeyMWZFGCQCHOQOHV-RQUSPXKASA-N
MW607.51 g/mol
LogP4.10
Rot. Bonds8

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

(2S,4R,5S)-N-[[5-(difluoromethoxy)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide (PubChem CID 122489152) has the molecular formula C24H20F7N5O4S and a molecular weight of 607.51 g/mol. Its IUPAC name is (2S,4R,5S)-N-[[5-(difluoromethoxy)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R,5S)-N-[[5-(difluoromethoxy)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
PubChem CID122489152
Molecular FormulaC24H20F7N5O4S
Molecular Weight607.51 g/mol
Exact Mass607.11
IUPAC Name(2S,4R,5S)-N-[[5-(difluoromethoxy)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-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)c(OC(F)F)cn2)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H20F7N5O4S/c1-12-18(26)7-19(36(12)41(38,39)16-4-2-14(25)3-5-16)21(37)33-10-15-6-17(20(11-32-15)40-23(27)28)13-8-34-22(35-9-13)24(29,30)31/h2-6,8-9,11-12,18-19,23H,7,10H2,1H3,(H,33,37)/t12-,18+,19-/m0/s1
InChIKeyMWZFGCQCHOQOHV-RQUSPXKASA-N
XLogP4.10
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.51
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S,4R,5S)-N-[[5-(difluoromethoxy)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-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-(difluoromethoxy)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R,5S)-N-[[5-(difluoromethoxy)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide (CID 122489152) is (2S,4R,5S)-N-[[5-(difluoromethoxy)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R,5S)-N-[[5-(difluoromethoxy)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R,5S)-N-[[5-(difluoromethoxy)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-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)c(OC(F)F)cn2)N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S,4R,5S)-N-[[5-(difluoromethoxy)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide?
The InChIKey is MWZFGCQCHOQOHV-RQUSPXKASA-N. The full InChI is InChI=1S/C24H20F7N5O4S/c1-12-18(26)7-19(36(12)41(38,39)16-4-2-14(25)3-5-16)21(37)33-10-15-6-17(20(11-32-15)40-23(27)28)13-8-34-22(35-9-13)24(29,30)31/h2-6,8-9,11-12,18-19,23H,7,10H2,1H3,(H,33,37)/t12-,18+,19-/m0/s1.
What are the key properties of (2S,4R,5S)-N-[[5-(difluoromethoxy)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide?
(2S,4R,5S)-N-[[5-(difluoromethoxy)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide has a molecular weight of 607.51 g/mol, XLogP of 4.10, 8 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-(difluoromethoxy)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 122489152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).