N-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

C29H21F8N5O3S — CID 123653603

IUPACN-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)nc(-c2ccc(C(F)(F)F)nc2)c1)C1CC(F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C29H21F8N5O3S/c30-19-3-5-21(6-4-19)46(44,45)42-15-20(31)11-24(42)27(43)40-12-16-9-22(17-1-7-25(38-13-17)28(32,33)34)41-23(10-16)18-2-8-26(39-14-18)29(35,36)37/h1-10,13-14,20,24H,11-12,15H2,(H,40,43)
InChIKeyGAFGPIYXBBLFJI-UHFFFAOYSA-N
MW671.57 g/mol
LogP5.80
Rot. Bonds7

About N-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

N-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 123653603) has the molecular formula C29H21F8N5O3S and a molecular weight of 671.57 g/mol. Its IUPAC name is N-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID123653603
Molecular FormulaC29H21F8N5O3S
Molecular Weight671.57 g/mol
Exact Mass671.12
IUPAC NameN-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)nc(-c2ccc(C(F)(F)F)nc2)c1)C1CC(F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C29H21F8N5O3S/c30-19-3-5-21(6-4-19)46(44,45)42-15-20(31)11-24(42)27(43)40-12-16-9-22(17-1-7-25(38-13-17)28(32,33)34)41-23(10-16)18-2-8-26(39-14-18)29(35,36)37/h1-10,13-14,20,24H,11-12,15H2,(H,40,43)
InChIKeyGAFGPIYXBBLFJI-UHFFFAOYSA-N
XLogP5.80
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.57
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Gdc-0334
CID 122490062
(2R)-N-[(4-(18F)fluoro-2-pyridinyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide
CID 155521368
(2S)-1-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 66832911
(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118008139
(2S,4S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118008525
(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118019699
(2S,5R)-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118019741
(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118019777
(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 122489372
(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide
CID 122489394
(2~{S})-1-[(4-fluorophenyl)methylsulfonyl]-~{N}-[(2~{S})-3-(4-fluorophenyl)-1-oxidanylidene-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-2-carboxamide
CID 169192343
N-(3-fluorophenyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide
CID 5307304

Frequently Asked Questions

What is the IUPAC name of N-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 123653603) is N-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is O=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)nc(-c2ccc(C(F)(F)F)nc2)c1)C1CC(F)CN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is GAFGPIYXBBLFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F8N5O3S/c30-19-3-5-21(6-4-19)46(44,45)42-15-20(31)11-24(42)27(43)40-12-16-9-22(17-1-7-25(38-13-17)28(32,33)34)41-23(10-16)18-2-8-26(39-14-18)29(35,36)37/h1-10,13-14,20,24H,11-12,15H2,(H,40,43).
What are the key properties of N-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
N-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 671.57 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 123653603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).