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

C24H22F5N5O4S — CID 122489657

IUPAC(2S,5R)-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-(methoxymethyl)pyrrolidine-2-carboxamide
SMILESCOC[C@H]1CC[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H22F5N5O4S/c1-38-13-17-4-7-21(34(17)39(36,37)18-5-2-16(25)3-6-18)22(35)31-9-14-8-20(30-12-19(14)26)15-10-32-23(33-11-15)24(27,28)29/h2-3,5-6,8,10-12,17,21H,4,7,9,13H2,1H3,(H,31,35)/t17-,21+/m1/s1
InChIKeyFWHYSWQVPXFYKV-UTKZUKDTSA-N
MW571.53 g/mol
LogP3.32
Rot. Bonds8

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

(2S,5R)-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-(methoxymethyl)pyrrolidine-2-carboxamide (PubChem CID 122489657) has the molecular formula C24H22F5N5O4S and a molecular weight of 571.53 g/mol. Its IUPAC name is (2S,5R)-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-(methoxymethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-(methoxymethyl)pyrrolidine-2-carboxamide
PubChem CID122489657
Molecular FormulaC24H22F5N5O4S
Molecular Weight571.53 g/mol
Exact Mass571.13
IUPAC Name(2S,5R)-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-(methoxymethyl)pyrrolidine-2-carboxamide
SMILESCOC[C@H]1CC[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H22F5N5O4S/c1-38-13-17-4-7-21(34(17)39(36,37)18-5-2-16(25)3-6-18)22(35)31-9-14-8-20(30-12-19(14)26)15-10-32-23(33-11-15)24(27,28)29/h2-3,5-6,8,10-12,17,21H,4,7,9,13H2,1H3,(H,31,35)/t17-,21+/m1/s1
InChIKeyFWHYSWQVPXFYKV-UTKZUKDTSA-N
XLogP3.32
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.53
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-(methoxymethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,5R)-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-(methoxymethyl)pyrrolidine-2-carboxamide (CID 122489657) is (2S,5R)-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-(methoxymethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,5R)-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-(methoxymethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,5R)-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-(methoxymethyl)pyrrolidine-2-carboxamide is COC[C@H]1CC[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S,5R)-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-(methoxymethyl)pyrrolidine-2-carboxamide?
The InChIKey is FWHYSWQVPXFYKV-UTKZUKDTSA-N. The full InChI is InChI=1S/C24H22F5N5O4S/c1-38-13-17-4-7-21(34(17)39(36,37)18-5-2-16(25)3-6-18)22(35)31-9-14-8-20(30-12-19(14)26)15-10-32-23(33-11-15)24(27,28)29/h2-3,5-6,8,10-12,17,21H,4,7,9,13H2,1H3,(H,31,35)/t17-,21+/m1/s1.
What are the key properties of (2S,5R)-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-(methoxymethyl)pyrrolidine-2-carboxamide?
(2S,5R)-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-(methoxymethyl)pyrrolidine-2-carboxamide has a molecular weight of 571.53 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-(methoxymethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 122489657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).