1-[7-(6-chloro-3-pyridinyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one

C30H28ClFN4O2 — CID 155285122

IUPAC1-[7-(6-chloro-3-pyridinyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)n1ncc2cc3c(cc21)c(-c1ccc(Cl)nc1)c(C1CCOCC1)n3-c1ccc(F)cc1
InChIInChI=1S/C30H28ClFN4O2/c1-30(2,3)29(37)36-24-15-23-25(14-20(24)17-34-36)35(22-7-5-21(32)6-8-22)28(18-10-12-38-13-11-18)27(23)19-4-9-26(31)33-16-19/h4-9,14-18H,10-13H2,1-3H3
InChIKeyILKHCUOUQUGTMV-UHFFFAOYSA-N
MW531.03 g/mol
LogP7.41
Rot. Bonds3

About 1-[7-(6-chloro-3-pyridinyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one

1-[7-(6-chloro-3-pyridinyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 155285122) has the molecular formula C30H28ClFN4O2 and a molecular weight of 531.03 g/mol. Its IUPAC name is 1-[7-(6-chloro-3-pyridinyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[7-(6-chloro-3-pyridinyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one
PubChem CID155285122
Molecular FormulaC30H28ClFN4O2
Molecular Weight531.03 g/mol
Exact Mass530.19
IUPAC Name1-[7-(6-chloro-3-pyridinyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)n1ncc2cc3c(cc21)c(-c1ccc(Cl)nc1)c(C1CCOCC1)n3-c1ccc(F)cc1
InChIInChI=1S/C30H28ClFN4O2/c1-30(2,3)29(37)36-24-15-23-25(14-20(24)17-34-36)35(22-7-5-21(32)6-8-22)28(18-10-12-38-13-11-18)27(23)19-4-9-26(31)33-16-19/h4-9,14-18H,10-13H2,1-3H3
InChIKeyILKHCUOUQUGTMV-UHFFFAOYSA-N
XLogP7.41
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.03
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(6-chloro-3-pyridinyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[7-(6-chloro-3-pyridinyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one (CID 155285122) is 1-[7-(6-chloro-3-pyridinyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[7-(6-chloro-3-pyridinyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[7-(6-chloro-3-pyridinyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)n1ncc2cc3c(cc21)c(-c1ccc(Cl)nc1)c(C1CCOCC1)n3-c1ccc(F)cc1.
What is the InChIKey of 1-[7-(6-chloro-3-pyridinyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is ILKHCUOUQUGTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClFN4O2/c1-30(2,3)29(37)36-24-15-23-25(14-20(24)17-34-36)35(22-7-5-21(32)6-8-22)28(18-10-12-38-13-11-18)27(23)19-4-9-26(31)33-16-19/h4-9,14-18H,10-13H2,1-3H3.
What are the key properties of 1-[7-(6-chloro-3-pyridinyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one?
1-[7-(6-chloro-3-pyridinyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 531.03 g/mol, XLogP of 7.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(6-chloro-3-pyridinyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 155285122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).