4-(2,2-dimethylpropoxy)-2-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]-3-methylidene-1H-pyrrolo[3,4-c]pyridine

C25H29FN4O — CID 154949227

IUPAC4-(2,2-dimethylpropoxy)-2-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]-3-methylidene-1H-pyrrolo[3,4-c]pyridine
SMILESC=C1c2c(ccnc2OCC(C)(C)C)CN1Cc1ccc(-c2cn(C)nc2C)cc1F
InChIInChI=1S/C25H29FN4O/c1-16-21(14-29(6)28-16)18-7-8-19(22(26)11-18)12-30-13-20-9-10-27-24(23(20)17(30)2)31-15-25(3,4)5/h7-11,14H,2,12-13,15H2,1,3-6H3
InChIKeyFZZIKWPDTJJNAI-UHFFFAOYSA-N
MW420.53 g/mol
LogP5.34
Rot. Bonds5

About 4-(2,2-dimethylpropoxy)-2-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]-3-methylidene-1H-pyrrolo[3,4-c]pyridine

4-(2,2-dimethylpropoxy)-2-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]-3-methylidene-1H-pyrrolo[3,4-c]pyridine (PubChem CID 154949227) has the molecular formula C25H29FN4O and a molecular weight of 420.53 g/mol. Its IUPAC name is 4-(2,2-dimethylpropoxy)-2-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]-3-methylidene-1H-pyrrolo[3,4-c]pyridine.

Molecular Properties

Compound Name4-(2,2-dimethylpropoxy)-2-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]-3-methylidene-1H-pyrrolo[3,4-c]pyridine
PubChem CID154949227
Molecular FormulaC25H29FN4O
Molecular Weight420.53 g/mol
Exact Mass420.23
IUPAC Name4-(2,2-dimethylpropoxy)-2-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]-3-methylidene-1H-pyrrolo[3,4-c]pyridine
SMILESC=C1c2c(ccnc2OCC(C)(C)C)CN1Cc1ccc(-c2cn(C)nc2C)cc1F
InChIInChI=1S/C25H29FN4O/c1-16-21(14-29(6)28-16)18-7-8-19(22(26)11-18)12-30-13-20-9-10-27-24(23(20)17(30)2)31-15-25(3,4)5/h7-11,14H,2,12-13,15H2,1,3-6H3
InChIKeyFZZIKWPDTJJNAI-UHFFFAOYSA-N
XLogP5.34
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.53
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropoxy)-2-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]-3-methylidene-1H-pyrrolo[3,4-c]pyridine?
The IUPAC name of 4-(2,2-dimethylpropoxy)-2-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]-3-methylidene-1H-pyrrolo[3,4-c]pyridine (CID 154949227) is 4-(2,2-dimethylpropoxy)-2-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]-3-methylidene-1H-pyrrolo[3,4-c]pyridine.
What is the SMILES notation for 4-(2,2-dimethylpropoxy)-2-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]-3-methylidene-1H-pyrrolo[3,4-c]pyridine?
The canonical SMILES for 4-(2,2-dimethylpropoxy)-2-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]-3-methylidene-1H-pyrrolo[3,4-c]pyridine is C=C1c2c(ccnc2OCC(C)(C)C)CN1Cc1ccc(-c2cn(C)nc2C)cc1F.
What is the InChIKey of 4-(2,2-dimethylpropoxy)-2-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]-3-methylidene-1H-pyrrolo[3,4-c]pyridine?
The InChIKey is FZZIKWPDTJJNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O/c1-16-21(14-29(6)28-16)18-7-8-19(22(26)11-18)12-30-13-20-9-10-27-24(23(20)17(30)2)31-15-25(3,4)5/h7-11,14H,2,12-13,15H2,1,3-6H3.
What are the key properties of 4-(2,2-dimethylpropoxy)-2-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]-3-methylidene-1H-pyrrolo[3,4-c]pyridine?
4-(2,2-dimethylpropoxy)-2-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]-3-methylidene-1H-pyrrolo[3,4-c]pyridine has a molecular weight of 420.53 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropoxy)-2-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]-3-methylidene-1H-pyrrolo[3,4-c]pyridine is sourced from PubChem (CID 154949227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).