3-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propan-1-amine

C23H27FN4O — CID 146522000

IUPAC3-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propan-1-amine
SMILESCOCC(C)(C)c1c(CCCN)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C23H27FN4O/c1-23(2,14-29-3)22-18(5-4-10-25)19-12-20-15(13-26-27-20)11-21(19)28(22)17-8-6-16(24)7-9-17/h6-9,11-13H,4-5,10,14,25H2,1-3H3,(H,26,27)
InChIKeyQYNIRBNBYPJRLU-UHFFFAOYSA-N
MW394.49 g/mol
LogP4.46
Rot. Bonds7

About 3-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propan-1-amine

3-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propan-1-amine (PubChem CID 146522000) has the molecular formula C23H27FN4O and a molecular weight of 394.49 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propan-1-amine.

Molecular Properties

Compound Name3-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propan-1-amine
PubChem CID146522000
Molecular FormulaC23H27FN4O
Molecular Weight394.49 g/mol
Exact Mass394.22
IUPAC Name3-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propan-1-amine
SMILESCOCC(C)(C)c1c(CCCN)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C23H27FN4O/c1-23(2,14-29-3)22-18(5-4-10-25)19-12-20-15(13-26-27-20)11-21(19)28(22)17-8-6-16(24)7-9-17/h6-9,11-13H,4-5,10,14,25H2,1-3H3,(H,26,27)
InChIKeyQYNIRBNBYPJRLU-UHFFFAOYSA-N
XLogP4.46
TPSA68.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,6-dihydro-2H-pyran-4-yl)-6-(1H-indazol-6-yl)-1-(2-methoxyethyl)pyrrolo[3,2-c]pyridine
CID 134807765
Sdccgsbi-0115251.P001
CID 45227325
3-[1-(oxan-4-yl)-6-(1H-pyrazol-5-yl)indol-3-yl]benzenecarbothioamide
CID 132137326
2-cyclobutyl-N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]ethanamine
CID 139336475
N-(2-fluoroethyl)-2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethanamine
CID 139336493
3-fluoro-N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]propan-1-amine
CID 139336494
2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethanamine
CID 139336548
N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclopropanamine
CID 139336550
N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]cyclobutanamine
CID 139336552
6-[3-[5-(2-fluoroethoxy)-5-methylcyclohexa-1,3-dien-1-yl]-1H-pyrazol-5-yl]-1H-indole
CID 143902855
2-(2,6-dimethylphenyl)-3-[5-fluoro-7-(methoxymethyl)-1H-indol-4-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 146382967
3-[7-(3-Aminopropyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal
CID 146486194

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propan-1-amine?
The IUPAC name of 3-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propan-1-amine (CID 146522000) is 3-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propan-1-amine.
What is the SMILES notation for 3-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propan-1-amine?
The canonical SMILES for 3-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propan-1-amine is COCC(C)(C)c1c(CCCN)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.
What is the InChIKey of 3-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propan-1-amine?
The InChIKey is QYNIRBNBYPJRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O/c1-23(2,14-29-3)22-18(5-4-10-25)19-12-20-15(13-26-27-20)11-21(19)28(22)17-8-6-16(24)7-9-17/h6-9,11-13H,4-5,10,14,25H2,1-3H3,(H,26,27).
What are the key properties of 3-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propan-1-amine?
3-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propan-1-amine has a molecular weight of 394.49 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propan-1-amine is sourced from PubChem (CID 146522000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).