methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluoro-3-methoxyphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate

C32H38FN3O4 — CID 168754541

IUPACmethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluoro-3-methoxyphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2c(C(C)C)n(-c3ccc(F)c(OC)c3)c3cc4cnn(C(=O)C(C)(C)C)c4cc23)CC1
InChIInChI=1S/C32H38FN3O4/c1-18(2)29-28(19-8-10-20(11-9-19)30(37)40-7)23-16-25-21(17-34-36(25)31(38)32(3,4)5)14-26(23)35(29)22-12-13-24(33)27(15-22)39-6/h12-20H,8-11H2,1-7H3
InChIKeyOFKGIFRAOWADMV-UHFFFAOYSA-N
MW547.67 g/mol
LogP7.38
Rot. Bonds5

About methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluoro-3-methoxyphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate

methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluoro-3-methoxyphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate (PubChem CID 168754541) has the molecular formula C32H38FN3O4 and a molecular weight of 547.67 g/mol. Its IUPAC name is methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluoro-3-methoxyphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluoro-3-methoxyphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate
PubChem CID168754541
Molecular FormulaC32H38FN3O4
Molecular Weight547.67 g/mol
Exact Mass547.28
IUPAC Namemethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluoro-3-methoxyphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2c(C(C)C)n(-c3ccc(F)c(OC)c3)c3cc4cnn(C(=O)C(C)(C)C)c4cc23)CC1
InChIInChI=1S/C32H38FN3O4/c1-18(2)29-28(19-8-10-20(11-9-19)30(37)40-7)23-16-25-21(17-34-36(25)31(38)32(3,4)5)14-26(23)35(29)22-12-13-24(33)27(15-22)39-6/h12-20H,8-11H2,1-7H3
InChIKeyOFKGIFRAOWADMV-UHFFFAOYSA-N
XLogP7.38
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.67
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluoro-3-methoxyphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

4-[5-(3,4-difluorophenyl)-1-(2,2-dimethylpropanoyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-1-hydroxycyclohexane-1-carbonitrile
CID 166558790
methyl 4-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate
CID 166558746
[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl] 3-methoxybenzoate
CID 175951405
4-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid
CID 166558767
3-chloro-4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155285152
methyl 4-[6-bromo-1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)pyrrolo[2,3-f]indazol-7-yl]benzoate
CID 155285090
5-(3,4-difluorophenyl)-7-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylic acid
CID 146486286
methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(3,3,4,5,5-pentadeuteriooxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate
CID 155640257
4-[1-(4-fluorophenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclohexane-1-carboxylic acid
CID 166779776
ethyl 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-1-(oxan-2-yl)pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate
CID 166558771
(E)-1-[(3R)-3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclopentyl]ethene-1,2-diol
CID 166782511
3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid
CID 166782427

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluoro-3-methoxyphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluoro-3-methoxyphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate (CID 168754541) is methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluoro-3-methoxyphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluoro-3-methoxyphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluoro-3-methoxyphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate is COC(=O)C1CCC(c2c(C(C)C)n(-c3ccc(F)c(OC)c3)c3cc4cnn(C(=O)C(C)(C)C)c4cc23)CC1.
What is the InChIKey of methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluoro-3-methoxyphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate?
The InChIKey is OFKGIFRAOWADMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN3O4/c1-18(2)29-28(19-8-10-20(11-9-19)30(37)40-7)23-16-25-21(17-34-36(25)31(38)32(3,4)5)14-26(23)35(29)22-12-13-24(33)27(15-22)39-6/h12-20H,8-11H2,1-7H3.
What are the key properties of methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluoro-3-methoxyphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate?
methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluoro-3-methoxyphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate has a molecular weight of 547.67 g/mol, XLogP of 7.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluoro-3-methoxyphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 168754541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).