4-[3-(4-cyclopropylphenyl)-7-[3-(methylamino)piperidin-1-yl]imidazo[4,5-b]pyridin-2-yl]benzonitrile

C28H28N6 — CID 154665605

IUPAC4-[3-(4-cyclopropylphenyl)-7-[3-(methylamino)piperidin-1-yl]imidazo[4,5-b]pyridin-2-yl]benzonitrile
SMILESCNC1CCCN(c2ccnc3c2nc(-c2ccc(C#N)cc2)n3-c2ccc(C3CC3)cc2)C1
InChIInChI=1S/C28H28N6/c1-30-23-3-2-16-33(18-23)25-14-15-31-28-26(25)32-27(22-6-4-19(17-29)5-7-22)34(28)24-12-10-21(11-13-24)20-8-9-20/h4-7,10-15,20,23,30H,2-3,8-9,16,18H2,1H3
InChIKeyKSSFVBFOHZQJCI-UHFFFAOYSA-N
MW448.57 g/mol
LogP5.02
Rot. Bonds5

About 4-[3-(4-cyclopropylphenyl)-7-[3-(methylamino)piperidin-1-yl]imidazo[4,5-b]pyridin-2-yl]benzonitrile

4-[3-(4-cyclopropylphenyl)-7-[3-(methylamino)piperidin-1-yl]imidazo[4,5-b]pyridin-2-yl]benzonitrile (PubChem CID 154665605) has the molecular formula C28H28N6 and a molecular weight of 448.57 g/mol. Its IUPAC name is 4-[3-(4-cyclopropylphenyl)-7-[3-(methylamino)piperidin-1-yl]imidazo[4,5-b]pyridin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(4-cyclopropylphenyl)-7-[3-(methylamino)piperidin-1-yl]imidazo[4,5-b]pyridin-2-yl]benzonitrile
PubChem CID154665605
Molecular FormulaC28H28N6
Molecular Weight448.57 g/mol
Exact Mass448.24
IUPAC Name4-[3-(4-cyclopropylphenyl)-7-[3-(methylamino)piperidin-1-yl]imidazo[4,5-b]pyridin-2-yl]benzonitrile
SMILESCNC1CCCN(c2ccnc3c2nc(-c2ccc(C#N)cc2)n3-c2ccc(C3CC3)cc2)C1
InChIInChI=1S/C28H28N6/c1-30-23-3-2-16-33(18-23)25-14-15-31-28-26(25)32-27(22-6-4-19(17-29)5-7-22)34(28)24-12-10-21(11-13-24)20-8-9-20/h4-7,10-15,20,23,30H,2-3,8-9,16,18H2,1H3
InChIKeyKSSFVBFOHZQJCI-UHFFFAOYSA-N
XLogP5.02
TPSA69.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.57
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-cyclopropylphenyl)-7-[3-(methylamino)piperidin-1-yl]imidazo[4,5-b]pyridin-2-yl]benzonitrile?
The IUPAC name of 4-[3-(4-cyclopropylphenyl)-7-[3-(methylamino)piperidin-1-yl]imidazo[4,5-b]pyridin-2-yl]benzonitrile (CID 154665605) is 4-[3-(4-cyclopropylphenyl)-7-[3-(methylamino)piperidin-1-yl]imidazo[4,5-b]pyridin-2-yl]benzonitrile.
What is the SMILES notation for 4-[3-(4-cyclopropylphenyl)-7-[3-(methylamino)piperidin-1-yl]imidazo[4,5-b]pyridin-2-yl]benzonitrile?
The canonical SMILES for 4-[3-(4-cyclopropylphenyl)-7-[3-(methylamino)piperidin-1-yl]imidazo[4,5-b]pyridin-2-yl]benzonitrile is CNC1CCCN(c2ccnc3c2nc(-c2ccc(C#N)cc2)n3-c2ccc(C3CC3)cc2)C1.
What is the InChIKey of 4-[3-(4-cyclopropylphenyl)-7-[3-(methylamino)piperidin-1-yl]imidazo[4,5-b]pyridin-2-yl]benzonitrile?
The InChIKey is KSSFVBFOHZQJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6/c1-30-23-3-2-16-33(18-23)25-14-15-31-28-26(25)32-27(22-6-4-19(17-29)5-7-22)34(28)24-12-10-21(11-13-24)20-8-9-20/h4-7,10-15,20,23,30H,2-3,8-9,16,18H2,1H3.
What are the key properties of 4-[3-(4-cyclopropylphenyl)-7-[3-(methylamino)piperidin-1-yl]imidazo[4,5-b]pyridin-2-yl]benzonitrile?
4-[3-(4-cyclopropylphenyl)-7-[3-(methylamino)piperidin-1-yl]imidazo[4,5-b]pyridin-2-yl]benzonitrile has a molecular weight of 448.57 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-cyclopropylphenyl)-7-[3-(methylamino)piperidin-1-yl]imidazo[4,5-b]pyridin-2-yl]benzonitrile is sourced from PubChem (CID 154665605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).