benzyl 3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxylate

C34H35FN4O3 — CID 146521999

IUPACbenzyl 3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC(Cc2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)C1
InChIInChI=1S/C34H35FN4O3/c35-27-8-10-28(11-9-27)39-32-18-26-20-36-37-31(26)19-29(32)30(33(39)25-12-15-41-16-13-25)17-24-7-4-14-38(21-24)34(40)42-22-23-5-2-1-3-6-23/h1-3,5-6,8-11,18-20,24-25H,4,7,12-17,21-22H2,(H,36,37)
InChIKeyWBQSCPUPFBPOHE-UHFFFAOYSA-N
MW566.68 g/mol
LogP7.13
Rot. Bonds6

About benzyl 3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxylate

benzyl 3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxylate (PubChem CID 146521999) has the molecular formula C34H35FN4O3 and a molecular weight of 566.68 g/mol. Its IUPAC name is benzyl 3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxylate
PubChem CID146521999
Molecular FormulaC34H35FN4O3
Molecular Weight566.68 g/mol
Exact Mass566.27
IUPAC Namebenzyl 3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC(Cc2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)C1
InChIInChI=1S/C34H35FN4O3/c35-27-8-10-28(11-9-27)39-32-18-26-20-36-37-31(26)19-29(32)30(33(39)25-12-15-41-16-13-25)17-24-7-4-14-38(21-24)34(40)42-22-23-5-2-1-3-6-23/h1-3,5-6,8-11,18-20,24-25H,4,7,12-17,21-22H2,(H,36,37)
InChIKeyWBQSCPUPFBPOHE-UHFFFAOYSA-N
XLogP7.13
TPSA72.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.68
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxylate (CID 146521999) is benzyl 3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCCC(Cc2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)C1.
What is the InChIKey of benzyl 3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxylate?
The InChIKey is WBQSCPUPFBPOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN4O3/c35-27-8-10-28(11-9-27)39-32-18-26-20-36-37-31(26)19-29(32)30(33(39)25-12-15-41-16-13-25)17-24-7-4-14-38(21-24)34(40)42-22-23-5-2-1-3-6-23/h1-3,5-6,8-11,18-20,24-25H,4,7,12-17,21-22H2,(H,36,37).
What are the key properties of benzyl 3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxylate?
benzyl 3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxylate has a molecular weight of 566.68 g/mol, XLogP of 7.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 146521999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).