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

C25H22F6N4O4S — CID 137409554

IUPAC(2S,5S)-N-[[2-[6-(difluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
SMILESC[C@H]1CC[C@@H](C(=O)NCc2cc(-c3ccc(OC(F)F)nc3)ncc2C(F)(F)F)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H22F6N4O4S/c1-14-2-8-21(35(14)40(37,38)18-6-4-17(26)5-7-18)23(36)34-12-16-10-20(32-13-19(16)25(29,30)31)15-3-9-22(33-11-15)39-24(27)28/h3-7,9-11,13-14,21,24H,2,8,12H2,1H3,(H,34,36)/t14-,21-/m0/s1
InChIKeyBWOIUCBHEORWOO-QKKBWIMNSA-N
MW588.53 g/mol
LogP4.76
Rot. Bonds8

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

(2S,5S)-N-[[2-[6-(difluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide (PubChem CID 137409554) has the molecular formula C25H22F6N4O4S and a molecular weight of 588.53 g/mol. Its IUPAC name is (2S,5S)-N-[[2-[6-(difluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,5S)-N-[[2-[6-(difluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
PubChem CID137409554
Molecular FormulaC25H22F6N4O4S
Molecular Weight588.53 g/mol
Exact Mass588.13
IUPAC Name(2S,5S)-N-[[2-[6-(difluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
SMILESC[C@H]1CC[C@@H](C(=O)NCc2cc(-c3ccc(OC(F)F)nc3)ncc2C(F)(F)F)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H22F6N4O4S/c1-14-2-8-21(35(14)40(37,38)18-6-4-17(26)5-7-18)23(36)34-12-16-10-20(32-13-19(16)25(29,30)31)15-3-9-22(33-11-15)39-24(27)28/h3-7,9-11,13-14,21,24H,2,8,12H2,1H3,(H,34,36)/t14-,21-/m0/s1
InChIKeyBWOIUCBHEORWOO-QKKBWIMNSA-N
XLogP4.76
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.53
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-N-[[2-[6-(difluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,5S)-N-[[2-[6-(difluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide (CID 137409554) is (2S,5S)-N-[[2-[6-(difluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,5S)-N-[[2-[6-(difluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,5S)-N-[[2-[6-(difluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide is C[C@H]1CC[C@@H](C(=O)NCc2cc(-c3ccc(OC(F)F)nc3)ncc2C(F)(F)F)N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S,5S)-N-[[2-[6-(difluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide?
The InChIKey is BWOIUCBHEORWOO-QKKBWIMNSA-N. The full InChI is InChI=1S/C25H22F6N4O4S/c1-14-2-8-21(35(14)40(37,38)18-6-4-17(26)5-7-18)23(36)34-12-16-10-20(32-13-19(16)25(29,30)31)15-3-9-22(33-11-15)39-24(27)28/h3-7,9-11,13-14,21,24H,2,8,12H2,1H3,(H,34,36)/t14-,21-/m0/s1.
What are the key properties of (2S,5S)-N-[[2-[6-(difluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide?
(2S,5S)-N-[[2-[6-(difluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide has a molecular weight of 588.53 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-N-[[2-[6-(difluoromethoxy)-3-pyridinyl]-5-(trifluoromethyl)-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 137409554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).