4-(2-fluoro-2-methylhexoxy)-3-methylidene-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridine

C26H31FN4O — CID 126711104

IUPAC4-(2-fluoro-2-methylhexoxy)-3-methylidene-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridine
SMILESC=C1c2c(ccnc2OCC(C)(F)CCCC)CN1Cc1ccc(-c2cnn(C)c2)cc1
InChIInChI=1S/C26H31FN4O/c1-5-6-12-26(3,27)18-32-25-24-19(2)31(17-22(24)11-13-28-25)15-20-7-9-21(10-8-20)23-14-29-30(4)16-23/h7-11,13-14,16H,2,5-6,12,15,17-18H2,1,3-4H3
InChIKeyKBPZJFLYVBPBEX-UHFFFAOYSA-N
MW434.56 g/mol
LogP5.77
Rot. Bonds9

About 4-(2-fluoro-2-methylhexoxy)-3-methylidene-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridine

4-(2-fluoro-2-methylhexoxy)-3-methylidene-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridine (PubChem CID 126711104) has the molecular formula C26H31FN4O and a molecular weight of 434.56 g/mol. Its IUPAC name is 4-(2-fluoro-2-methylhexoxy)-3-methylidene-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridine.

Molecular Properties

Compound Name4-(2-fluoro-2-methylhexoxy)-3-methylidene-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridine
PubChem CID126711104
Molecular FormulaC26H31FN4O
Molecular Weight434.56 g/mol
Exact Mass434.25
IUPAC Name4-(2-fluoro-2-methylhexoxy)-3-methylidene-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridine
SMILESC=C1c2c(ccnc2OCC(C)(F)CCCC)CN1Cc1ccc(-c2cnn(C)c2)cc1
InChIInChI=1S/C26H31FN4O/c1-5-6-12-26(3,27)18-32-25-24-19(2)31(17-22(24)11-13-28-25)15-20-7-9-21(10-8-20)23-14-29-30(4)16-23/h7-11,13-14,16H,2,5-6,12,15,17-18H2,1,3-4H3
InChIKeyKBPZJFLYVBPBEX-UHFFFAOYSA-N
XLogP5.77
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.56
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-2-methylhexoxy)-3-methylidene-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridine?
The IUPAC name of 4-(2-fluoro-2-methylhexoxy)-3-methylidene-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridine (CID 126711104) is 4-(2-fluoro-2-methylhexoxy)-3-methylidene-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridine.
What is the SMILES notation for 4-(2-fluoro-2-methylhexoxy)-3-methylidene-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridine?
The canonical SMILES for 4-(2-fluoro-2-methylhexoxy)-3-methylidene-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridine is C=C1c2c(ccnc2OCC(C)(F)CCCC)CN1Cc1ccc(-c2cnn(C)c2)cc1.
What is the InChIKey of 4-(2-fluoro-2-methylhexoxy)-3-methylidene-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridine?
The InChIKey is KBPZJFLYVBPBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O/c1-5-6-12-26(3,27)18-32-25-24-19(2)31(17-22(24)11-13-28-25)15-20-7-9-21(10-8-20)23-14-29-30(4)16-23/h7-11,13-14,16H,2,5-6,12,15,17-18H2,1,3-4H3.
What are the key properties of 4-(2-fluoro-2-methylhexoxy)-3-methylidene-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridine?
4-(2-fluoro-2-methylhexoxy)-3-methylidene-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridine has a molecular weight of 434.56 g/mol, XLogP of 5.77, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-2-methylhexoxy)-3-methylidene-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-1H-pyrrolo[3,4-c]pyridine is sourced from PubChem (CID 126711104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).