[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone

C32H33FN4O4 — CID 155318266

IUPAC[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCOCC(C)(C)c1c(-c2ccc(C(=O)N3CCC(O)(CO)C3)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C32H33FN4O4/c1-31(2,19-41-3)29-28(20-4-6-21(7-5-20)30(39)36-13-12-32(40,17-36)18-38)25-15-26-22(16-34-35-26)14-27(25)37(29)24-10-8-23(33)9-11-24/h4-11,14-16,38,40H,12-13,17-19H2,1-3H3,(H,34,35)
InChIKeyVUEUVJHLVFTGIW-UHFFFAOYSA-N
MW556.64 g/mol
LogP4.81
Rot. Bonds7

About [4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone

[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 155318266) has the molecular formula C32H33FN4O4 and a molecular weight of 556.64 g/mol. Its IUPAC name is [4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID155318266
Molecular FormulaC32H33FN4O4
Molecular Weight556.64 g/mol
Exact Mass556.25
IUPAC Name[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCOCC(C)(C)c1c(-c2ccc(C(=O)N3CCC(O)(CO)C3)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C32H33FN4O4/c1-31(2,19-41-3)29-28(20-4-6-21(7-5-20)30(39)36-13-12-32(40,17-36)18-38)25-15-26-22(16-34-35-26)14-27(25)37(29)24-10-8-23(33)9-11-24/h4-11,14-16,38,40H,12-13,17-19H2,1-3H3,(H,34,35)
InChIKeyVUEUVJHLVFTGIW-UHFFFAOYSA-N
XLogP4.81
TPSA103.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.64
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 155318266) is [4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone is COCC(C)(C)c1c(-c2ccc(C(=O)N3CCC(O)(CO)C3)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.
What is the InChIKey of [4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is VUEUVJHLVFTGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN4O4/c1-31(2,19-41-3)29-28(20-4-6-21(7-5-20)30(39)36-13-12-32(40,17-36)18-38)25-15-26-22(16-34-35-26)14-27(25)37(29)24-10-8-23(33)9-11-24/h4-11,14-16,38,40H,12-13,17-19H2,1-3H3,(H,34,35).
What are the key properties of [4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 556.64 g/mol, XLogP of 4.81, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 155318266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).