1-[[4-[6-(4-cyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-5-yl]-2-fluorophenyl]methyl]-1,3,3-trimethylurea

C32H35FN6O2 — CID 118647490

IUPAC1-[[4-[6-(4-cyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-5-yl]-2-fluorophenyl]methyl]-1,3,3-trimethylurea
SMILESCN1CCC[C@@H](COc2cc(-c3ccc(C#N)cc3)c(-c3ccc(CN(C)C(=O)N(C)C)c(F)c3)n3cncc23)C1
InChIInChI=1S/C32H35FN6O2/c1-36(2)32(40)38(4)19-26-12-11-25(14-28(26)33)31-27(24-9-7-22(16-34)8-10-24)15-30(29-17-35-21-39(29)31)41-20-23-6-5-13-37(3)18-23/h7-12,14-15,17,21,23H,5-6,13,18-20H2,1-4H3/t23-/m1/s1
InChIKeyXMVUVAPONRFVJJ-HSZRJFAPSA-N
MW554.67 g/mol
LogP5.51
Rot. Bonds7

About 1-[[4-[6-(4-cyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-5-yl]-2-fluorophenyl]methyl]-1,3,3-trimethylurea

1-[[4-[6-(4-cyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-5-yl]-2-fluorophenyl]methyl]-1,3,3-trimethylurea (PubChem CID 118647490) has the molecular formula C32H35FN6O2 and a molecular weight of 554.67 g/mol. Its IUPAC name is 1-[[4-[6-(4-cyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-5-yl]-2-fluorophenyl]methyl]-1,3,3-trimethylurea.

Molecular Properties

Compound Name1-[[4-[6-(4-cyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-5-yl]-2-fluorophenyl]methyl]-1,3,3-trimethylurea
PubChem CID118647490
Molecular FormulaC32H35FN6O2
Molecular Weight554.67 g/mol
Exact Mass554.28
IUPAC Name1-[[4-[6-(4-cyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-5-yl]-2-fluorophenyl]methyl]-1,3,3-trimethylurea
SMILESCN1CCC[C@@H](COc2cc(-c3ccc(C#N)cc3)c(-c3ccc(CN(C)C(=O)N(C)C)c(F)c3)n3cncc23)C1
InChIInChI=1S/C32H35FN6O2/c1-36(2)32(40)38(4)19-26-12-11-25(14-28(26)33)31-27(24-9-7-22(16-34)8-10-24)15-30(29-17-35-21-39(29)31)41-20-23-6-5-13-37(3)18-23/h7-12,14-15,17,21,23H,5-6,13,18-20H2,1-4H3/t23-/m1/s1
InChIKeyXMVUVAPONRFVJJ-HSZRJFAPSA-N
XLogP5.51
TPSA77.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.67
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[[4-[6-(4-cyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-5-yl]-2-fluorophenyl]methyl]-1,3,3-trimethylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[6-(4-cyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-5-yl]-2-fluorophenyl]methyl]-1,3,3-trimethylurea?
The IUPAC name of 1-[[4-[6-(4-cyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-5-yl]-2-fluorophenyl]methyl]-1,3,3-trimethylurea (CID 118647490) is 1-[[4-[6-(4-cyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-5-yl]-2-fluorophenyl]methyl]-1,3,3-trimethylurea.
What is the SMILES notation for 1-[[4-[6-(4-cyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-5-yl]-2-fluorophenyl]methyl]-1,3,3-trimethylurea?
The canonical SMILES for 1-[[4-[6-(4-cyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-5-yl]-2-fluorophenyl]methyl]-1,3,3-trimethylurea is CN1CCC[C@@H](COc2cc(-c3ccc(C#N)cc3)c(-c3ccc(CN(C)C(=O)N(C)C)c(F)c3)n3cncc23)C1.
What is the InChIKey of 1-[[4-[6-(4-cyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-5-yl]-2-fluorophenyl]methyl]-1,3,3-trimethylurea?
The InChIKey is XMVUVAPONRFVJJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H35FN6O2/c1-36(2)32(40)38(4)19-26-12-11-25(14-28(26)33)31-27(24-9-7-22(16-34)8-10-24)15-30(29-17-35-21-39(29)31)41-20-23-6-5-13-37(3)18-23/h7-12,14-15,17,21,23H,5-6,13,18-20H2,1-4H3/t23-/m1/s1.
What are the key properties of 1-[[4-[6-(4-cyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-5-yl]-2-fluorophenyl]methyl]-1,3,3-trimethylurea?
1-[[4-[6-(4-cyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-5-yl]-2-fluorophenyl]methyl]-1,3,3-trimethylurea has a molecular weight of 554.67 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[6-(4-cyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-5-yl]-2-fluorophenyl]methyl]-1,3,3-trimethylurea is sourced from PubChem (CID 118647490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).