4,4-difluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide

C34H32F6N6O3S — CID 90836975

IUPAC4,4-difluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc(C(F)(F)F)cc2)nc(N2CCN(Cc3ccccn3)CC2)c1)C1CC(F)(F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C34H32F6N6O3S/c35-26-8-10-28(11-9-26)50(48,49)46-22-33(36,37)19-30(46)32(47)42-20-23-17-29(24-4-6-25(7-5-24)34(38,39)40)43-31(18-23)45-15-13-44(14-16-45)21-27-3-1-2-12-41-27/h1-12,17-18,30H,13-16,19-22H2,(H,42,47)
InChIKeyGNIHGSDOWNVTPI-UHFFFAOYSA-N
MW718.72 g/mol
LogP5.34
Rot. Bonds9

About 4,4-difluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide

4,4-difluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 90836975) has the molecular formula C34H32F6N6O3S and a molecular weight of 718.72 g/mol. Its IUPAC name is 4,4-difluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4,4-difluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
PubChem CID90836975
Molecular FormulaC34H32F6N6O3S
Molecular Weight718.72 g/mol
Exact Mass718.22
IUPAC Name4,4-difluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc(C(F)(F)F)cc2)nc(N2CCN(Cc3ccccn3)CC2)c1)C1CC(F)(F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C34H32F6N6O3S/c35-26-8-10-28(11-9-26)50(48,49)46-22-33(36,37)19-30(46)32(47)42-20-23-17-29(24-4-6-25(7-5-24)34(38,39)40)43-31(18-23)45-15-13-44(14-16-45)21-27-3-1-2-12-41-27/h1-12,17-18,30H,13-16,19-22H2,(H,42,47)
InChIKeyGNIHGSDOWNVTPI-UHFFFAOYSA-N
XLogP5.34
TPSA98.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.72
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4,4-difluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-1-(4-fluorophenyl)sulfonyl-N-[[2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 66832378
(2S)-N-[[2-(4-benzylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 66832602
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-4,4-difluoro-1-[[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carboxamide
CID 87173090
1-(4-fluorophenyl)sulfonyl-N-[[2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 75298521
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-4,4-difluoro-N-[[2-(2-pyrrolidin-1-ylethoxy)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 88576641
1-(4-fluorophenyl)sulfonyl-N-[[2-(4-methylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 66832266
N-[[2-(cyclopentylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 77193867
4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]-4-methylpyrrolidine-2-carboxamide
CID 118008249
1-(5-chlorothiophen-2-yl)sulfonyl-4,4-difluoro-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 91402835
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[2-(dimethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-4,4-difluoropyrrolidine-2-carboxamide
CID 88576733
(2S)-1-(4-fluorophenyl)sulfonyl-N-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 66832261
4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118008042

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 4,4-difluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (CID 90836975) is 4,4-difluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 4,4-difluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 4,4-difluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1cc(-c2ccc(C(F)(F)F)cc2)nc(N2CCN(Cc3ccccn3)CC2)c1)C1CC(F)(F)CN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 4,4-difluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is GNIHGSDOWNVTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F6N6O3S/c35-26-8-10-28(11-9-26)50(48,49)46-22-33(36,37)19-30(46)32(47)42-20-23-17-29(24-4-6-25(7-5-24)34(38,39)40)43-31(18-23)45-15-13-44(14-16-45)21-27-3-1-2-12-41-27/h1-12,17-18,30H,13-16,19-22H2,(H,42,47).
What are the key properties of 4,4-difluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
4,4-difluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 718.72 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 90836975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).