4-[5-(3,4-difluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3,5-dimethoxybenzoic acid

C29H27F2N3O5 — CID 155285084

IUPAC4-[5-(3,4-difluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3,5-dimethoxybenzoic acid
SMILESCOCC(C)(C)c1c(-c2c(OC)cc(C(=O)O)cc2OC)c2cc3[nH]ncc3cc2n1-c1ccc(F)c(F)c1
InChIInChI=1S/C29H27F2N3O5/c1-29(2,14-37-3)27-25(26-23(38-4)9-15(28(35)36)10-24(26)39-5)18-12-21-16(13-32-33-21)8-22(18)34(27)17-6-7-19(30)20(31)11-17/h6-13H,14H2,1-5H3,(H,32,33)(H,35,36)
InChIKeyFMQYMPFDMQIJOF-UHFFFAOYSA-N
MW535.55 g/mol
LogP6.09
Rot. Bonds8

About 4-[5-(3,4-difluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3,5-dimethoxybenzoic acid

4-[5-(3,4-difluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3,5-dimethoxybenzoic acid (PubChem CID 155285084) has the molecular formula C29H27F2N3O5 and a molecular weight of 535.55 g/mol. Its IUPAC name is 4-[5-(3,4-difluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3,5-dimethoxybenzoic acid.

Molecular Properties

Compound Name4-[5-(3,4-difluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3,5-dimethoxybenzoic acid
PubChem CID155285084
Molecular FormulaC29H27F2N3O5
Molecular Weight535.55 g/mol
Exact Mass535.19
IUPAC Name4-[5-(3,4-difluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3,5-dimethoxybenzoic acid
SMILESCOCC(C)(C)c1c(-c2c(OC)cc(C(=O)O)cc2OC)c2cc3[nH]ncc3cc2n1-c1ccc(F)c(F)c1
InChIInChI=1S/C29H27F2N3O5/c1-29(2,14-37-3)27-25(26-23(38-4)9-15(28(35)36)10-24(26)39-5)18-12-21-16(13-32-33-21)8-22(18)34(27)17-6-7-19(30)20(31)11-17/h6-13H,14H2,1-5H3,(H,32,33)(H,35,36)
InChIKeyFMQYMPFDMQIJOF-UHFFFAOYSA-N
XLogP6.09
TPSA98.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.55
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[5-(3,4-difluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3,5-dimethoxybenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,4-difluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3,5-dimethoxybenzoic acid?
The IUPAC name of 4-[5-(3,4-difluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3,5-dimethoxybenzoic acid (CID 155285084) is 4-[5-(3,4-difluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3,5-dimethoxybenzoic acid.
What is the SMILES notation for 4-[5-(3,4-difluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3,5-dimethoxybenzoic acid?
The canonical SMILES for 4-[5-(3,4-difluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3,5-dimethoxybenzoic acid is COCC(C)(C)c1c(-c2c(OC)cc(C(=O)O)cc2OC)c2cc3[nH]ncc3cc2n1-c1ccc(F)c(F)c1.
What is the InChIKey of 4-[5-(3,4-difluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3,5-dimethoxybenzoic acid?
The InChIKey is FMQYMPFDMQIJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N3O5/c1-29(2,14-37-3)27-25(26-23(38-4)9-15(28(35)36)10-24(26)39-5)18-12-21-16(13-32-33-21)8-22(18)34(27)17-6-7-19(30)20(31)11-17/h6-13H,14H2,1-5H3,(H,32,33)(H,35,36).
What are the key properties of 4-[5-(3,4-difluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3,5-dimethoxybenzoic acid?
4-[5-(3,4-difluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3,5-dimethoxybenzoic acid has a molecular weight of 535.55 g/mol, XLogP of 6.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,4-difluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3,5-dimethoxybenzoic acid is sourced from PubChem (CID 155285084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).