cis-(1R,3R)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclopentane-1-carboxylic acid

C28H29FN4O3 — CID 168754469

IUPACcis-(1R,3R)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclopentane-1-carboxylic acid
SMILESCOc1cc(-n2c(C(C)(C)CC#N)c([C@@H]3CC[C@@](C)(C(=O)O)C3)c3cc4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C28H29FN4O3/c1-27(2,9-10-30)25-24(16-7-8-28(3,14-16)26(34)35)19-13-21-17(15-31-32-21)11-22(19)33(25)18-5-6-20(29)23(12-18)36-4/h5-6,11-13,15-16H,7-9,14H2,1-4H3,(H,31,32)(H,34,35)/t16-,28-/m1/s1
InChIKeyFEKZWFAWUYTDFH-WVDZOPJMSA-N
MW488.56 g/mol
LogP6.20
Rot. Bonds6

About cis-(1R,3R)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclopentane-1-carboxylic acid

cis-(1R,3R)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclopentane-1-carboxylic acid (PubChem CID 168754469) has the molecular formula C28H29FN4O3 and a molecular weight of 488.56 g/mol. Its IUPAC name is cis-(1R,3R)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3R)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclopentane-1-carboxylic acid
PubChem CID168754469
Molecular FormulaC28H29FN4O3
Molecular Weight488.56 g/mol
Exact Mass488.22
IUPAC Namecis-(1R,3R)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclopentane-1-carboxylic acid
SMILESCOc1cc(-n2c(C(C)(C)CC#N)c([C@@H]3CC[C@@](C)(C(=O)O)C3)c3cc4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C28H29FN4O3/c1-27(2,9-10-30)25-24(16-7-8-28(3,14-16)26(34)35)19-13-21-17(15-31-32-21)11-22(19)33(25)18-5-6-20(29)23(12-18)36-4/h5-6,11-13,15-16H,7-9,14H2,1-4H3,(H,31,32)(H,34,35)/t16-,28-/m1/s1
InChIKeyFEKZWFAWUYTDFH-WVDZOPJMSA-N
XLogP6.20
TPSA103.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.56
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze cis-(1R,3R)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclopentane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3R)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3R)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclopentane-1-carboxylic acid (CID 168754469) is cis-(1R,3R)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3R)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3R)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclopentane-1-carboxylic acid is COc1cc(-n2c(C(C)(C)CC#N)c([C@@H]3CC[C@@](C)(C(=O)O)C3)c3cc4[nH]ncc4cc32)ccc1F.
What is the InChIKey of cis-(1R,3R)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclopentane-1-carboxylic acid?
The InChIKey is FEKZWFAWUYTDFH-WVDZOPJMSA-N. The full InChI is InChI=1S/C28H29FN4O3/c1-27(2,9-10-30)25-24(16-7-8-28(3,14-16)26(34)35)19-13-21-17(15-31-32-21)11-22(19)33(25)18-5-6-20(29)23(12-18)36-4/h5-6,11-13,15-16H,7-9,14H2,1-4H3,(H,31,32)(H,34,35)/t16-,28-/m1/s1.
What are the key properties of cis-(1R,3R)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclopentane-1-carboxylic acid?
cis-(1R,3R)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclopentane-1-carboxylic acid has a molecular weight of 488.56 g/mol, XLogP of 6.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3R)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 168754469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).