2-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclopropane-1-carboxylic acid

C23H22FN3O2 — CID 146486345

IUPAC2-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclopropane-1-carboxylic acid
SMILESCc1cc(-n2c(C(C)C)c(C3CC3C(=O)O)c3cc4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C23H22FN3O2/c1-11(2)22-21(15-8-16(15)23(28)29)17-9-19-13(10-25-26-19)7-20(17)27(22)14-4-5-18(24)12(3)6-14/h4-7,9-11,15-16H,8H2,1-3H3,(H,25,26)(H,28,29)
InChIKeyYAGMGNPGTARBFH-UHFFFAOYSA-N
MW391.45 g/mol
LogP5.27
Rot. Bonds4

About 2-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclopropane-1-carboxylic acid

2-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclopropane-1-carboxylic acid (PubChem CID 146486345) has the molecular formula C23H22FN3O2 and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclopropane-1-carboxylic acid
PubChem CID146486345
Molecular FormulaC23H22FN3O2
Molecular Weight391.45 g/mol
Exact Mass391.17
IUPAC Name2-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclopropane-1-carboxylic acid
SMILESCc1cc(-n2c(C(C)C)c(C3CC3C(=O)O)c3cc4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C23H22FN3O2/c1-11(2)22-21(15-8-16(15)23(28)29)17-9-19-13(10-25-26-19)7-20(17)27(22)14-4-5-18(24)12(3)6-14/h4-7,9-11,15-16H,8H2,1-3H3,(H,25,26)(H,28,29)
InChIKeyYAGMGNPGTARBFH-UHFFFAOYSA-N
XLogP5.27
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.45
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclopropane-1-carboxylic acid (CID 146486345) is 2-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclopropane-1-carboxylic acid is Cc1cc(-n2c(C(C)C)c(C3CC3C(=O)O)c3cc4[nH]ncc4cc32)ccc1F.
What is the InChIKey of 2-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclopropane-1-carboxylic acid?
The InChIKey is YAGMGNPGTARBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O2/c1-11(2)22-21(15-8-16(15)23(28)29)17-9-19-13(10-25-26-19)7-20(17)27(22)14-4-5-18(24)12(3)6-14/h4-7,9-11,15-16H,8H2,1-3H3,(H,25,26)(H,28,29).
What are the key properties of 2-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclopropane-1-carboxylic acid?
2-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclopropane-1-carboxylic acid has a molecular weight of 391.45 g/mol, XLogP of 5.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 146486345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).