1-(4-fluorocyclohexa-1,5-dien-1-yl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-4-propylpyrrolidine-2-carboxamide

C25H29F4N5O4S — CID 123776765

IUPAC1-(4-fluorocyclohexa-1,5-dien-1-yl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-4-propylpyrrolidine-2-carboxamide
SMILESCCCC1CC(C(=O)NCc2cn(-c3ccc(C(F)(F)F)nc3)nc2OC)N(S(=O)(=O)C2=CCC(F)C=C2)C1
InChIInChI=1S/C25H29F4N5O4S/c1-3-4-16-11-21(34(14-16)39(36,37)20-8-5-18(26)6-9-20)23(35)31-12-17-15-33(32-24(17)38-2)19-7-10-22(30-13-19)25(27,28)29/h5,7-10,13,15-16,18,21H,3-4,6,11-12,14H2,1-2H3,(H,31,35)
InChIKeyWLOBLPPBSWKQSI-UHFFFAOYSA-N
MW571.60 g/mol
LogP3.91
Rot. Bonds9

About 1-(4-fluorocyclohexa-1,5-dien-1-yl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-4-propylpyrrolidine-2-carboxamide

1-(4-fluorocyclohexa-1,5-dien-1-yl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-4-propylpyrrolidine-2-carboxamide (PubChem CID 123776765) has the molecular formula C25H29F4N5O4S and a molecular weight of 571.60 g/mol. Its IUPAC name is 1-(4-fluorocyclohexa-1,5-dien-1-yl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-4-propylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(4-fluorocyclohexa-1,5-dien-1-yl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-4-propylpyrrolidine-2-carboxamide
PubChem CID123776765
Molecular FormulaC25H29F4N5O4S
Molecular Weight571.60 g/mol
Exact Mass571.19
IUPAC Name1-(4-fluorocyclohexa-1,5-dien-1-yl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-4-propylpyrrolidine-2-carboxamide
SMILESCCCC1CC(C(=O)NCc2cn(-c3ccc(C(F)(F)F)nc3)nc2OC)N(S(=O)(=O)C2=CCC(F)C=C2)C1
InChIInChI=1S/C25H29F4N5O4S/c1-3-4-16-11-21(34(14-16)39(36,37)20-8-5-18(26)6-9-20)23(35)31-12-17-15-33(32-24(17)38-2)19-7-10-22(30-13-19)25(27,28)29/h5,7-10,13,15-16,18,21H,3-4,6,11-12,14H2,1-2H3,(H,31,35)
InChIKeyWLOBLPPBSWKQSI-UHFFFAOYSA-N
XLogP3.91
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.60
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(4-fluorocyclohexa-1,5-dien-1-yl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-4-propylpyrrolidine-2-carboxamide with MolForge

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Related Compounds

US11236046, Example 110
CID 118019666
US11236046, Example 153
CID 118019709
US11236046, Example 134
CID 118019748
(2R,3S)-3-fluoro-1-(4-fluorophenylsulfonyl)-N-((3-methoxy-1-(6-(trifluoromethyl)pyridin-3-yl)-1H-pyrazol-4-yl)methyl)pyrrolidine-2-carboxamide
CID 118019758
US11236046, Example 135
CID 118019763
US11236046, Example 125
CID 118019796
US10766878, Example 34
CID 134203422
US10766878, Example 39
CID 134203425
US10766878, Example 40
CID 134203426
(2R,3S)-3-fluoro-2-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid
CID 118007943
(2R,4R)-4-fluoro-1-(3-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118008057
(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-5-[5-(trifluoromethyl)pyrazin-2-yl]-1H-pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118008137

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorocyclohexa-1,5-dien-1-yl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-4-propylpyrrolidine-2-carboxamide?
The IUPAC name of 1-(4-fluorocyclohexa-1,5-dien-1-yl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-4-propylpyrrolidine-2-carboxamide (CID 123776765) is 1-(4-fluorocyclohexa-1,5-dien-1-yl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-4-propylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(4-fluorocyclohexa-1,5-dien-1-yl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-4-propylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-(4-fluorocyclohexa-1,5-dien-1-yl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-4-propylpyrrolidine-2-carboxamide is CCCC1CC(C(=O)NCc2cn(-c3ccc(C(F)(F)F)nc3)nc2OC)N(S(=O)(=O)C2=CCC(F)C=C2)C1.
What is the InChIKey of 1-(4-fluorocyclohexa-1,5-dien-1-yl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-4-propylpyrrolidine-2-carboxamide?
The InChIKey is WLOBLPPBSWKQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F4N5O4S/c1-3-4-16-11-21(34(14-16)39(36,37)20-8-5-18(26)6-9-20)23(35)31-12-17-15-33(32-24(17)38-2)19-7-10-22(30-13-19)25(27,28)29/h5,7-10,13,15-16,18,21H,3-4,6,11-12,14H2,1-2H3,(H,31,35).
What are the key properties of 1-(4-fluorocyclohexa-1,5-dien-1-yl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-4-propylpyrrolidine-2-carboxamide?
1-(4-fluorocyclohexa-1,5-dien-1-yl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-4-propylpyrrolidine-2-carboxamide has a molecular weight of 571.60 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorocyclohexa-1,5-dien-1-yl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-4-propylpyrrolidine-2-carboxamide is sourced from PubChem (CID 123776765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).