3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal

C31H37FN4O2 — CID 146486198

IUPAC3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal
SMILESCC(C)(C=O)Cn1ncc2cc3c(cc21)c(C[C@H]1CCCNC1)c(C1CCOCC1)n3-c1ccc(F)cc1
InChIInChI=1S/C31H37FN4O2/c1-31(2,20-37)19-35-28-16-26-27(14-21-4-3-11-33-17-21)30(22-9-12-38-13-10-22)36(25-7-5-24(32)6-8-25)29(26)15-23(28)18-34-35/h5-8,15-16,18,20-22,33H,3-4,9-14,17,19H2,1-2H3/t21-/m1/s1
InChIKeyDZTSNTFNILVDHU-OAQYLSRUSA-N
MW516.66 g/mol
LogP5.78
Rot. Bonds7

About 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal

3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal (PubChem CID 146486198) has the molecular formula C31H37FN4O2 and a molecular weight of 516.66 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal.

Molecular Properties

Compound Name3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal
PubChem CID146486198
Molecular FormulaC31H37FN4O2
Molecular Weight516.66 g/mol
Exact Mass516.29
IUPAC Name3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal
SMILESCC(C)(C=O)Cn1ncc2cc3c(cc21)c(C[C@H]1CCCNC1)c(C1CCOCC1)n3-c1ccc(F)cc1
InChIInChI=1S/C31H37FN4O2/c1-31(2,20-37)19-35-28-16-26-27(14-21-4-3-11-33-17-21)30(22-9-12-38-13-10-22)36(25-7-5-24(32)6-8-25)29(26)15-23(28)18-34-35/h5-8,15-16,18,20-22,33H,3-4,9-14,17,19H2,1-2H3/t21-/m1/s1
InChIKeyDZTSNTFNILVDHU-OAQYLSRUSA-N
XLogP5.78
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.66
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal?
The IUPAC name of 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal (CID 146486198) is 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal.
What is the SMILES notation for 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal?
The canonical SMILES for 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal is CC(C)(C=O)Cn1ncc2cc3c(cc21)c(C[C@H]1CCCNC1)c(C1CCOCC1)n3-c1ccc(F)cc1.
What is the InChIKey of 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal?
The InChIKey is DZTSNTFNILVDHU-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H37FN4O2/c1-31(2,20-37)19-35-28-16-26-27(14-21-4-3-11-33-17-21)30(22-9-12-38-13-10-22)36(25-7-5-24(32)6-8-25)29(26)15-23(28)18-34-35/h5-8,15-16,18,20-22,33H,3-4,9-14,17,19H2,1-2H3/t21-/m1/s1.
What are the key properties of 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal?
3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal has a molecular weight of 516.66 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-7-[[(3R)-piperidin-3-yl]methyl]pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal is sourced from PubChem (CID 146486198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).