(2S,5S)-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide

C24H21F5N4O3S — CID 145136350

IUPAC(2S,5S)-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide
SMILESC[C@H]1CC[C@@H](C(=O)NCc2cc(-c3ccc(C(F)(F)F)nc3)ncc2F)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H21F5N4O3S/c1-14-2-8-21(33(14)37(35,36)18-6-4-17(25)5-7-18)23(34)32-12-16-10-20(30-13-19(16)26)15-3-9-22(31-11-15)24(27,28)29/h3-7,9-11,13-14,21H,2,8,12H2,1H3,(H,32,34)/t14-,21-/m0/s1
InChIKeyPDQRWAMKQKRCKZ-QKKBWIMNSA-N
MW540.51 g/mol
LogP4.30
Rot. Bonds6

About (2S,5S)-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide

(2S,5S)-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide (PubChem CID 145136350) has the molecular formula C24H21F5N4O3S and a molecular weight of 540.51 g/mol. Its IUPAC name is (2S,5S)-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,5S)-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide
PubChem CID145136350
Molecular FormulaC24H21F5N4O3S
Molecular Weight540.51 g/mol
Exact Mass540.13
IUPAC Name(2S,5S)-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide
SMILESC[C@H]1CC[C@@H](C(=O)NCc2cc(-c3ccc(C(F)(F)F)nc3)ncc2F)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H21F5N4O3S/c1-14-2-8-21(33(14)37(35,36)18-6-4-17(25)5-7-18)23(34)32-12-16-10-20(30-13-19(16)26)15-3-9-22(31-11-15)24(27,28)29/h3-7,9-11,13-14,21H,2,8,12H2,1H3,(H,32,34)/t14-,21-/m0/s1
InChIKeyPDQRWAMKQKRCKZ-QKKBWIMNSA-N
XLogP4.30
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.51
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,5S)-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide with MolForge

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Related Compounds

Ssr-182289
CID 10304095
Gdc-0334
CID 122490062
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2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[3-piperidin-1-yl-5-(trifluoromethyl)pyridin-2-yl]methyl]propanamide
CID 25063748
(2S)-1-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 66832911
1-{4-fluoro-5-(2-fluoropyridin-3-yl)-1-[(6-methylpyridin-3-yl)sulfonyl]-1H-pyrrol-3-yl}-N-methylmethanamine
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1-{4-fluoro-5-(2-fluoropyridin-3-yl)-1-[(2-methylpyridin-3-yl)sulfonyl]-1H-pyrrol-3-yl}-N-methylmethanamine
CID 67176677
1-{4-fluoro-5-(2-fluoropyridin-3-yl)-1-[(5-methylpyridin-3-yl)sulfonyl]-1H-pyrrol-3-yl}-N-methylmethanamine
CID 67176885
1-{4-fluoro-5-(2-fluoropyridin-3-yl)-1-[(4-methylpyridin-3-yl)sulfonyl]-1H-pyrrol-3-yl}-N-methylmethanamine
CID 67177521

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,5S)-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide (CID 145136350) is (2S,5S)-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,5S)-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,5S)-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide is C[C@H]1CC[C@@H](C(=O)NCc2cc(-c3ccc(C(F)(F)F)nc3)ncc2F)N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S,5S)-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide?
The InChIKey is PDQRWAMKQKRCKZ-QKKBWIMNSA-N. The full InChI is InChI=1S/C24H21F5N4O3S/c1-14-2-8-21(33(14)37(35,36)18-6-4-17(25)5-7-18)23(34)32-12-16-10-20(30-13-19(16)26)15-3-9-22(31-11-15)24(27,28)29/h3-7,9-11,13-14,21H,2,8,12H2,1H3,(H,32,34)/t14-,21-/m0/s1.
What are the key properties of (2S,5S)-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide?
(2S,5S)-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide has a molecular weight of 540.51 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 145136350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).