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

C31H30FN5O3 — CID 155317833

IUPAC4-[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]piperazin-2-one
SMILESCOCC(C)(C)c1c(-c2ccc(C(=O)N3CCNC(=O)C3)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C31H30FN5O3/c1-31(2,18-40-3)29-28(19-4-6-20(7-5-19)30(39)36-13-12-33-27(38)17-36)24-15-25-21(16-34-35-25)14-26(24)37(29)23-10-8-22(32)9-11-23/h4-11,14-16H,12-13,17-18H2,1-3H3,(H,33,38)(H,34,35)
InChIKeyYHGNEVWAOKNCCG-UHFFFAOYSA-N
MW539.61 g/mol
LogP4.81
Rot. Bonds6

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

4-[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]piperazin-2-one (PubChem CID 155317833) has the molecular formula C31H30FN5O3 and a molecular weight of 539.61 g/mol. Its IUPAC name is 4-[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]piperazin-2-one.

Molecular Properties

Compound Name4-[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]piperazin-2-one
PubChem CID155317833
Molecular FormulaC31H30FN5O3
Molecular Weight539.61 g/mol
Exact Mass539.23
IUPAC Name4-[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]piperazin-2-one
SMILESCOCC(C)(C)c1c(-c2ccc(C(=O)N3CCNC(=O)C3)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C31H30FN5O3/c1-31(2,18-40-3)29-28(19-4-6-20(7-5-19)30(39)36-13-12-33-27(38)17-36)24-15-25-21(16-34-35-25)14-26(24)37(29)23-10-8-22(32)9-11-23/h4-11,14-16H,12-13,17-18H2,1-3H3,(H,33,38)(H,34,35)
InChIKeyYHGNEVWAOKNCCG-UHFFFAOYSA-N
XLogP4.81
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.61
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]piperazin-2-one?
The IUPAC name of 4-[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]piperazin-2-one (CID 155317833) is 4-[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]piperazin-2-one.
What is the SMILES notation for 4-[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]piperazin-2-one?
The canonical SMILES for 4-[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]piperazin-2-one is COCC(C)(C)c1c(-c2ccc(C(=O)N3CCNC(=O)C3)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.
What is the InChIKey of 4-[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]piperazin-2-one?
The InChIKey is YHGNEVWAOKNCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN5O3/c1-31(2,18-40-3)29-28(19-4-6-20(7-5-19)30(39)36-13-12-33-27(38)17-36)24-15-25-21(16-34-35-25)14-26(24)37(29)23-10-8-22(32)9-11-23/h4-11,14-16H,12-13,17-18H2,1-3H3,(H,33,38)(H,34,35).
What are the key properties of 4-[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]piperazin-2-one?
4-[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]piperazin-2-one has a molecular weight of 539.61 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]piperazin-2-one is sourced from PubChem (CID 155317833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).