[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-(2,2-difluoroethoxy)-6-(4,4-dimethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-1H-indol-2-yl]methanone

C31H29F3N6O5S — CID 137359121

IUPAC[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-(2,2-difluoroethoxy)-6-(4,4-dimethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-1H-indol-2-yl]methanone
SMILESCc1cc(Oc2ccccc2F)ccc1-n1ncc(C(=O)c2cc3cc(OCC(F)F)c(N4CC(C)(C)NS4(=O)=O)cc3[nH]2)c1N
InChIInChI=1S/C31H29F3N6O5S/c1-17-10-19(45-26-7-5-4-6-21(26)32)8-9-24(17)40-30(35)20(14-36-40)29(41)23-11-18-12-27(44-15-28(33)34)25(13-22(18)37-23)39-16-31(2,3)38-46(39,42)43/h4-14,28,37-38H,15-16,35H2,1-3H3
InChIKeyANCJXASVECCGCC-UHFFFAOYSA-N
MW654.67 g/mol
LogP5.48
Rot. Bonds9

About [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-(2,2-difluoroethoxy)-6-(4,4-dimethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-1H-indol-2-yl]methanone

[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-(2,2-difluoroethoxy)-6-(4,4-dimethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-1H-indol-2-yl]methanone (PubChem CID 137359121) has the molecular formula C31H29F3N6O5S and a molecular weight of 654.67 g/mol. Its IUPAC name is [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-(2,2-difluoroethoxy)-6-(4,4-dimethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-1H-indol-2-yl]methanone.

Molecular Properties

Compound Name[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-(2,2-difluoroethoxy)-6-(4,4-dimethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-1H-indol-2-yl]methanone
PubChem CID137359121
Molecular FormulaC31H29F3N6O5S
Molecular Weight654.67 g/mol
Exact Mass654.19
IUPAC Name[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-(2,2-difluoroethoxy)-6-(4,4-dimethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-1H-indol-2-yl]methanone
SMILESCc1cc(Oc2ccccc2F)ccc1-n1ncc(C(=O)c2cc3cc(OCC(F)F)c(N4CC(C)(C)NS4(=O)=O)cc3[nH]2)c1N
InChIInChI=1S/C31H29F3N6O5S/c1-17-10-19(45-26-7-5-4-6-21(26)32)8-9-24(17)40-30(35)20(14-36-40)29(41)23-11-18-12-27(44-15-28(33)34)25(13-22(18)37-23)39-16-31(2,3)38-46(39,42)43/h4-14,28,37-38H,15-16,35H2,1-3H3
InChIKeyANCJXASVECCGCC-UHFFFAOYSA-N
XLogP5.48
TPSA144.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.67
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-(2,2-difluoroethoxy)-6-(4,4-dimethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-1H-indol-2-yl]methanone with MolForge

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Related Compounds

N-[(7aS)-2-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-(2,2-difluoroethoxy)-1H-indol-6-yl]-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-5-yl]methanesulfonamide
CID 137358898
[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfanylamino)-1H-indol-2-yl]methanone
CID 145211383
[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-[[(3-methyloxetan-3-yl)amino]sulfanylamino]-1H-indol-2-yl]methanone
CID 146258150
N-[2-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-(2,2-difluoroethoxy)-1H-indol-6-yl]-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-6-yl]naphthalene-2-sulfonamide
CID 146258202
[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-[(methoxyamino)sulfanylamino]-1H-indol-2-yl]methanone
CID 146258169
[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-[(methoxyamino)sulfanylamino]-1H-indol-5-yl] hypofluorite
CID 145211283
[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(4-bromo-1H-indol-2-yl)methanone
CID 153489242
[5-amino-1-[2-methyl-4-(2-phosphanylphenoxy)phenyl]pyrazol-4-yl]-[6-[(3-fluoro-3-phosphanylpropyl)sulfanylamino]-5-hydroxy-1H-indol-2-yl]methanone
CID 146577790
[5-amino-1-[2-methyl-4-[2-(methylidene-λ3-iodanyl)phenoxy]phenyl]pyrazol-4-yl]-[6-(1-cyclopropylsulfonylpiperidin-4-yl)-5-(2,2-difluoroethoxy)-1H-indol-2-yl]methanone
CID 154018690
N-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]oxane-4-sulfonamide
CID 137359190
[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-[(oxan-4-ylamino)sulfanylamino]-1H-indol-5-yl] hypofluorite
CID 145211991
[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(5-morpholin-4-yl-1H-indol-2-yl)methanone;1-methylpiperidin-4-amine
CID 145211014

Frequently Asked Questions

What is the IUPAC name of [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-(2,2-difluoroethoxy)-6-(4,4-dimethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-1H-indol-2-yl]methanone?
The IUPAC name of [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-(2,2-difluoroethoxy)-6-(4,4-dimethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-1H-indol-2-yl]methanone (CID 137359121) is [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-(2,2-difluoroethoxy)-6-(4,4-dimethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-1H-indol-2-yl]methanone.
What is the SMILES notation for [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-(2,2-difluoroethoxy)-6-(4,4-dimethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-1H-indol-2-yl]methanone?
The canonical SMILES for [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-(2,2-difluoroethoxy)-6-(4,4-dimethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-1H-indol-2-yl]methanone is Cc1cc(Oc2ccccc2F)ccc1-n1ncc(C(=O)c2cc3cc(OCC(F)F)c(N4CC(C)(C)NS4(=O)=O)cc3[nH]2)c1N.
What is the InChIKey of [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-(2,2-difluoroethoxy)-6-(4,4-dimethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-1H-indol-2-yl]methanone?
The InChIKey is ANCJXASVECCGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N6O5S/c1-17-10-19(45-26-7-5-4-6-21(26)32)8-9-24(17)40-30(35)20(14-36-40)29(41)23-11-18-12-27(44-15-28(33)34)25(13-22(18)37-23)39-16-31(2,3)38-46(39,42)43/h4-14,28,37-38H,15-16,35H2,1-3H3.
What are the key properties of [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-(2,2-difluoroethoxy)-6-(4,4-dimethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-1H-indol-2-yl]methanone?
[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-(2,2-difluoroethoxy)-6-(4,4-dimethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-1H-indol-2-yl]methanone has a molecular weight of 654.67 g/mol, XLogP of 5.48, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-(2,2-difluoroethoxy)-6-(4,4-dimethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-1H-indol-2-yl]methanone is sourced from PubChem (CID 137359121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).