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

C31H30FN5O3 — CID 155317943

IUPAC4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(5-oxopyrrolidin-3-yl)benzamide
SMILESCOCC(C)(C)c1c(-c2ccc(C(=O)NC3CNC(=O)C3)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C31H30FN5O3/c1-31(2,17-40-3)29-28(18-4-6-19(7-5-18)30(39)35-22-13-27(38)33-16-22)24-14-25-20(15-34-36-25)12-26(24)37(29)23-10-8-21(32)9-11-23/h4-12,14-15,22H,13,16-17H2,1-3H3,(H,33,38)(H,34,36)(H,35,39)
InChIKeyHRDKIUCOSGEAMH-UHFFFAOYSA-N
MW539.61 g/mol
LogP4.86
Rot. Bonds7

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

4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(5-oxopyrrolidin-3-yl)benzamide (PubChem CID 155317943) has the molecular formula C31H30FN5O3 and a molecular weight of 539.61 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]-N-(5-oxopyrrolidin-3-yl)benzamide.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(5-oxopyrrolidin-3-yl)benzamide
PubChem CID155317943
Molecular FormulaC31H30FN5O3
Molecular Weight539.61 g/mol
Exact Mass539.23
IUPAC Name4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(5-oxopyrrolidin-3-yl)benzamide
SMILESCOCC(C)(C)c1c(-c2ccc(C(=O)NC3CNC(=O)C3)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C31H30FN5O3/c1-31(2,17-40-3)29-28(18-4-6-19(7-5-18)30(39)35-22-13-27(38)33-16-22)24-14-25-20(15-34-36-25)12-26(24)37(29)23-10-8-21(32)9-11-23/h4-12,14-15,22H,13,16-17H2,1-3H3,(H,33,38)(H,34,36)(H,35,39)
InChIKeyHRDKIUCOSGEAMH-UHFFFAOYSA-N
XLogP4.86
TPSA101.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.61
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(5-oxopyrrolidin-3-yl)benzamide 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]-N-(5-oxopyrrolidin-3-yl)benzamide?
The IUPAC name of 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(5-oxopyrrolidin-3-yl)benzamide (CID 155317943) is 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(5-oxopyrrolidin-3-yl)benzamide.
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]-N-(5-oxopyrrolidin-3-yl)benzamide?
The canonical SMILES for 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(5-oxopyrrolidin-3-yl)benzamide is COCC(C)(C)c1c(-c2ccc(C(=O)NC3CNC(=O)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]-N-(5-oxopyrrolidin-3-yl)benzamide?
The InChIKey is HRDKIUCOSGEAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN5O3/c1-31(2,17-40-3)29-28(18-4-6-19(7-5-18)30(39)35-22-13-27(38)33-16-22)24-14-25-20(15-34-36-25)12-26(24)37(29)23-10-8-21(32)9-11-23/h4-12,14-15,22H,13,16-17H2,1-3H3,(H,33,38)(H,34,36)(H,35,39).
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]-N-(5-oxopyrrolidin-3-yl)benzamide?
4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(5-oxopyrrolidin-3-yl)benzamide has a molecular weight of 539.61 g/mol, XLogP of 4.86, 7 rotatable bonds, 3 hydrogen bond donors, and 5 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]-N-(5-oxopyrrolidin-3-yl)benzamide is sourced from PubChem (CID 155317943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).