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

C34H39FN6O2 — CID 155317976

IUPAC4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
SMILESCOCC(C)(C)c1c(-c2ccc(C(=O)NCCN3CCN(C)CC3)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C34H39FN6O2/c1-34(2,22-43-4)32-31(23-5-7-24(8-6-23)33(42)36-13-14-40-17-15-39(3)16-18-40)28-20-29-25(21-37-38-29)19-30(28)41(32)27-11-9-26(35)10-12-27/h5-12,19-21H,13-18,22H2,1-4H3,(H,36,42)(H,37,38)
InChIKeyCTDBPIJDUKRWGH-UHFFFAOYSA-N
MW582.72 g/mol
LogP5.21
Rot. Bonds9

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

4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide (PubChem CID 155317976) has the molecular formula C34H39FN6O2 and a molecular weight of 582.72 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-[2-(4-methylpiperazin-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
PubChem CID155317976
Molecular FormulaC34H39FN6O2
Molecular Weight582.72 g/mol
Exact Mass582.31
IUPAC Name4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
SMILESCOCC(C)(C)c1c(-c2ccc(C(=O)NCCN3CCN(C)CC3)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C34H39FN6O2/c1-34(2,22-43-4)32-31(23-5-7-24(8-6-23)33(42)36-13-14-40-17-15-39(3)16-18-40)28-20-29-25(21-37-38-29)19-30(28)41(32)27-11-9-26(35)10-12-27/h5-12,19-21H,13-18,22H2,1-4H3,(H,36,42)(H,37,38)
InChIKeyCTDBPIJDUKRWGH-UHFFFAOYSA-N
XLogP5.21
TPSA78.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.72
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]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-[2-(4-methylpiperazin-1-yl)ethyl]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-[2-(4-methylpiperazin-1-yl)ethyl]benzamide (CID 155317976) is 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]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-[2-(4-methylpiperazin-1-yl)ethyl]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-[2-(4-methylpiperazin-1-yl)ethyl]benzamide is COCC(C)(C)c1c(-c2ccc(C(=O)NCCN3CCN(C)CC3)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-[2-(4-methylpiperazin-1-yl)ethyl]benzamide?
The InChIKey is CTDBPIJDUKRWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39FN6O2/c1-34(2,22-43-4)32-31(23-5-7-24(8-6-23)33(42)36-13-14-40-17-15-39(3)16-18-40)28-20-29-25(21-37-38-29)19-30(28)41(32)27-11-9-26(35)10-12-27/h5-12,19-21H,13-18,22H2,1-4H3,(H,36,42)(H,37,38).
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-[2-(4-methylpiperazin-1-yl)ethyl]benzamide?
4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide has a molecular weight of 582.72 g/mol, XLogP of 5.21, 9 rotatable bonds, 2 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]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide is sourced from PubChem (CID 155317976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).