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

C41H47FN4O4 — CID 170134362

IUPACbenzyl 3-[3-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]propyl]piperidine-1-carboxylate
SMILESCC(C)(C)C(=O)n1ncc2cc3c(cc21)c(CCCC1CCCN(C(=O)OCc2ccccc2)C1)c(C1CCOCC1)n3-c1ccc(F)cc1
InChIInChI=1S/C41H47FN4O4/c1-41(2,3)39(47)46-36-24-35-34(13-7-11-28-12-8-20-44(26-28)40(48)50-27-29-9-5-4-6-10-29)38(30-18-21-49-22-19-30)45(33-16-14-32(42)15-17-33)37(35)23-31(36)25-43-46/h4-6,9-10,14-17,23-25,28,30H,7-8,11-13,18-22,26-27H2,1-3H3
InChIKeyTZQFAVPTSOSFFH-UHFFFAOYSA-N
MW678.85 g/mol
LogP9.07
Rot. Bonds8

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

benzyl 3-[3-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]propyl]piperidine-1-carboxylate (PubChem CID 170134362) has the molecular formula C41H47FN4O4 and a molecular weight of 678.85 g/mol. Its IUPAC name is benzyl 3-[3-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[3-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]propyl]piperidine-1-carboxylate
PubChem CID170134362
Molecular FormulaC41H47FN4O4
Molecular Weight678.85 g/mol
Exact Mass678.36
IUPAC Namebenzyl 3-[3-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]propyl]piperidine-1-carboxylate
SMILESCC(C)(C)C(=O)n1ncc2cc3c(cc21)c(CCCC1CCCN(C(=O)OCc2ccccc2)C1)c(C1CCOCC1)n3-c1ccc(F)cc1
InChIInChI=1S/C41H47FN4O4/c1-41(2,3)39(47)46-36-24-35-34(13-7-11-28-12-8-20-44(26-28)40(48)50-27-29-9-5-4-6-10-29)38(30-18-21-49-22-19-30)45(33-16-14-32(42)15-17-33)37(35)23-31(36)25-43-46/h4-6,9-10,14-17,23-25,28,30H,7-8,11-13,18-22,26-27H2,1-3H3
InChIKeyTZQFAVPTSOSFFH-UHFFFAOYSA-N
XLogP9.07
TPSA78.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.85
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[3-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]propyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 3-[3-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]propyl]piperidine-1-carboxylate (CID 170134362) is benzyl 3-[3-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]propyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[3-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]propyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 3-[3-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]propyl]piperidine-1-carboxylate is CC(C)(C)C(=O)n1ncc2cc3c(cc21)c(CCCC1CCCN(C(=O)OCc2ccccc2)C1)c(C1CCOCC1)n3-c1ccc(F)cc1.
What is the InChIKey of benzyl 3-[3-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]propyl]piperidine-1-carboxylate?
The InChIKey is TZQFAVPTSOSFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47FN4O4/c1-41(2,3)39(47)46-36-24-35-34(13-7-11-28-12-8-20-44(26-28)40(48)50-27-29-9-5-4-6-10-29)38(30-18-21-49-22-19-30)45(33-16-14-32(42)15-17-33)37(35)23-31(36)25-43-46/h4-6,9-10,14-17,23-25,28,30H,7-8,11-13,18-22,26-27H2,1-3H3.
What are the key properties of benzyl 3-[3-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]propyl]piperidine-1-carboxylate?
benzyl 3-[3-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]propyl]piperidine-1-carboxylate has a molecular weight of 678.85 g/mol, XLogP of 9.07, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[3-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]propyl]piperidine-1-carboxylate is sourced from PubChem (CID 170134362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).