5-[7,7-difluoro-3-(1-propylpyrazol-4-yl)sulfonyl-3-azabicyclo[4.1.0]heptan-6-yl]-1-(4-fluorophenyl)-6-methylindole

C27H27F3N4O2S — CID 168865988

IUPAC5-[7,7-difluoro-3-(1-propylpyrazol-4-yl)sulfonyl-3-azabicyclo[4.1.0]heptan-6-yl]-1-(4-fluorophenyl)-6-methylindole
SMILESCCCn1cc(S(=O)(=O)N2CCC3(c4cc5ccn(-c6ccc(F)cc6)c5cc4C)C(C2)C3(F)F)cn1
InChIInChI=1S/C27H27F3N4O2S/c1-3-10-32-16-22(15-31-32)37(35,36)33-12-9-26(25(17-33)27(26,29)30)23-14-19-8-11-34(24(19)13-18(23)2)21-6-4-20(28)5-7-21/h4-8,11,13-16,25H,3,9-10,12,17H2,1-2H3
InChIKeyVKSCDKICXWWFFC-UHFFFAOYSA-N
MW528.60 g/mol
LogP5.28
Rot. Bonds6

About 5-[7,7-difluoro-3-(1-propylpyrazol-4-yl)sulfonyl-3-azabicyclo[4.1.0]heptan-6-yl]-1-(4-fluorophenyl)-6-methylindole

5-[7,7-difluoro-3-(1-propylpyrazol-4-yl)sulfonyl-3-azabicyclo[4.1.0]heptan-6-yl]-1-(4-fluorophenyl)-6-methylindole (PubChem CID 168865988) has the molecular formula C27H27F3N4O2S and a molecular weight of 528.60 g/mol. Its IUPAC name is 5-[7,7-difluoro-3-(1-propylpyrazol-4-yl)sulfonyl-3-azabicyclo[4.1.0]heptan-6-yl]-1-(4-fluorophenyl)-6-methylindole.

Molecular Properties

Compound Name5-[7,7-difluoro-3-(1-propylpyrazol-4-yl)sulfonyl-3-azabicyclo[4.1.0]heptan-6-yl]-1-(4-fluorophenyl)-6-methylindole
PubChem CID168865988
Molecular FormulaC27H27F3N4O2S
Molecular Weight528.60 g/mol
Exact Mass528.18
IUPAC Name5-[7,7-difluoro-3-(1-propylpyrazol-4-yl)sulfonyl-3-azabicyclo[4.1.0]heptan-6-yl]-1-(4-fluorophenyl)-6-methylindole
SMILESCCCn1cc(S(=O)(=O)N2CCC3(c4cc5ccn(-c6ccc(F)cc6)c5cc4C)C(C2)C3(F)F)cn1
InChIInChI=1S/C27H27F3N4O2S/c1-3-10-32-16-22(15-31-32)37(35,36)33-12-9-26(25(17-33)27(26,29)30)23-14-19-8-11-34(24(19)13-18(23)2)21-6-4-20(28)5-7-21/h4-8,11,13-16,25H,3,9-10,12,17H2,1-2H3
InChIKeyVKSCDKICXWWFFC-UHFFFAOYSA-N
XLogP5.28
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.60
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(3aS,5S,6aR)-5-methoxy-5-phenyl-2-(1-propylpyrazol-4-yl)sulfonyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]-1-(4-fluorophenyl)-6-methylindazole
CID 168961373
1-(4-fluorophenyl)-6-methyl-5-[5-(1-propylpyrazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]indazole
CID 166916265
1-(4-fluorophenyl)-6-methyl-5-[4-(1-propylpyrazol-4-yl)sulfonyl-4,7-diazaspiro[2.5]octan-7-yl]benzotriazole
CID 167337384
1-(4-fluorophenyl)-7-methyl-5-[4-(1-propylpyrazol-4-yl)sulfonyl-4,7-diazaspiro[2.5]octan-7-yl]indazole
CID 166916231
(3aR,5S,6S,7aS)-2-(1-propylpyrazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol
CID 56899644
1-(4-fluorophenyl)-6-methyl-5-[1-(1-methylpyrazol-4-yl)sulfonyl-3-(phenoxymethyl)pyrrolidin-3-yl]indazole
CID 166916490
N-[1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-methylpyrrolidin-3-yl]-1-propylpyrazole-4-sulfonamide
CID 166917285
[4-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-1-(1-propylpyrazol-4-yl)sulfinylpiperidin-4-yl]methanol
CID 166917383
2-(1-propylpyrazol-4-yl)sulfonyl-2,8-diazaspiro[4.5]decane;hydrochloride
CID 154906899
(3R,4S)-4-propyl-1-(1-propylpyrazol-4-yl)sulfonylpyrrolidin-3-amine
CID 72874326
5-[(3aR,5R,6aS)-2-(1-ethylpyrazol-4-yl)sulfonyl-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-methoxy-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]-1-(4-fluorophenyl)-6-methylindazole
CID 170047342
1-(4-fluorophenyl)-6-methyl-5-[(2R,4S)-2-methyl-1-(1-propylpyrrol-3-yl)sulfonylpiperidin-4-yl]indazole
CID 170273732

Frequently Asked Questions

What is the IUPAC name of 5-[7,7-difluoro-3-(1-propylpyrazol-4-yl)sulfonyl-3-azabicyclo[4.1.0]heptan-6-yl]-1-(4-fluorophenyl)-6-methylindole?
The IUPAC name of 5-[7,7-difluoro-3-(1-propylpyrazol-4-yl)sulfonyl-3-azabicyclo[4.1.0]heptan-6-yl]-1-(4-fluorophenyl)-6-methylindole (CID 168865988) is 5-[7,7-difluoro-3-(1-propylpyrazol-4-yl)sulfonyl-3-azabicyclo[4.1.0]heptan-6-yl]-1-(4-fluorophenyl)-6-methylindole.
What is the SMILES notation for 5-[7,7-difluoro-3-(1-propylpyrazol-4-yl)sulfonyl-3-azabicyclo[4.1.0]heptan-6-yl]-1-(4-fluorophenyl)-6-methylindole?
The canonical SMILES for 5-[7,7-difluoro-3-(1-propylpyrazol-4-yl)sulfonyl-3-azabicyclo[4.1.0]heptan-6-yl]-1-(4-fluorophenyl)-6-methylindole is CCCn1cc(S(=O)(=O)N2CCC3(c4cc5ccn(-c6ccc(F)cc6)c5cc4C)C(C2)C3(F)F)cn1.
What is the InChIKey of 5-[7,7-difluoro-3-(1-propylpyrazol-4-yl)sulfonyl-3-azabicyclo[4.1.0]heptan-6-yl]-1-(4-fluorophenyl)-6-methylindole?
The InChIKey is VKSCDKICXWWFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O2S/c1-3-10-32-16-22(15-31-32)37(35,36)33-12-9-26(25(17-33)27(26,29)30)23-14-19-8-11-34(24(19)13-18(23)2)21-6-4-20(28)5-7-21/h4-8,11,13-16,25H,3,9-10,12,17H2,1-2H3.
What are the key properties of 5-[7,7-difluoro-3-(1-propylpyrazol-4-yl)sulfonyl-3-azabicyclo[4.1.0]heptan-6-yl]-1-(4-fluorophenyl)-6-methylindole?
5-[7,7-difluoro-3-(1-propylpyrazol-4-yl)sulfonyl-3-azabicyclo[4.1.0]heptan-6-yl]-1-(4-fluorophenyl)-6-methylindole has a molecular weight of 528.60 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7,7-difluoro-3-(1-propylpyrazol-4-yl)sulfonyl-3-azabicyclo[4.1.0]heptan-6-yl]-1-(4-fluorophenyl)-6-methylindole is sourced from PubChem (CID 168865988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).