(1S,2S,3R,4R)-3-[[6-cyano-2-[4-(4-methoxypiperidin-1-yl)-2-(2-methylpropoxy)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C31H37N7O3 — CID 162355807

About (1S,2S,3R,4R)-3-[[6-cyano-2-[4-(4-methoxypiperidin-1-yl)-2-(2-methylpropoxy)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1S,2S,3R,4R)-3-[[6-cyano-2-[4-(4-methoxypiperidin-1-yl)-2-(2-methylpropoxy)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 162355807) has the molecular formula C31H37N7O3 and a molecular weight of 555.68 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-[[6-cyano-2-[4-(4-methoxypiperidin-1-yl)-2-(2-methylpropoxy)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

• Compound Name: (1S,2S,3R,4R)-3-[[6-cyano-2-[4-(4-methoxypiperidin-1-yl)-2-(2-methylpropoxy)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• PubChem CID: 162355807
• Molecular Formula: C31H37N7O3
• Molecular Weight: 555.68 g/mol
• Exact Mass: 555.30
• IUPAC Name: (1S,2S,3R,4R)-3-[[6-cyano-2-[4-(4-methoxypiperidin-1-yl)-2-(2-methylpropoxy)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• SMILES: COC1CCN(c2ccc(-c3nc4ncc(C#N)c(N[C@H]5[C@@H](C(N)=O)[C@@H]6C=C[C@H]5C6)c4[nH]3)c(OCC(C)C)c2)CC1
• InChI: InChI=1S/C31H37N7O3/c1-17(2)16-41-24-13-21(38-10-8-22(40-3)9-11-38)6-7-23(24)30-36-28-27(20(14-32)15-34-31(28)37-30)35-26-19-5-4-18(12-19)25(26)29(33)39/h4-7,13,15,17-19,22,25-26H,8-12,16H2,1-3H3,(H2,33,39)(H2,34,35,36,37)/t18-,19+,25+,26-/m1/s1
• InChIKey: JAEXDUSLIYTKQY-XOSANVASSA-N
• XLogP: 4.23
• TPSA: 142.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.68
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R)-3-[[6-cyano-2-[4-(4-methoxypiperidin-1-yl)-2-(2-methylpropoxy)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The IUPAC name of (1S,2S,3R,4R)-3-[[6-cyano-2-[4-(4-methoxypiperidin-1-yl)-2-(2-methylpropoxy)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 162355807) is (1S,2S,3R,4R)-3-[[6-cyano-2-[4-(4-methoxypiperidin-1-yl)-2-(2-methylpropoxy)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

What is the SMILES notation for (1S,2S,3R,4R)-3-[[6-cyano-2-[4-(4-methoxypiperidin-1-yl)-2-(2-methylpropoxy)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The canonical SMILES for (1S,2S,3R,4R)-3-[[6-cyano-2-[4-(4-methoxypiperidin-1-yl)-2-(2-methylpropoxy)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is COC1CCN(c2ccc(-c3nc4ncc(C#N)c(N[C@H]5[C@@H](C(N)=O)[C@@H]6C=C[C@H]5C6)c4[nH]3)c(OCC(C)C)c2)CC1.

What is the InChIKey of (1S,2S,3R,4R)-3-[[6-cyano-2-[4-(4-methoxypiperidin-1-yl)-2-(2-methylpropoxy)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The InChIKey is JAEXDUSLIYTKQY-XOSANVASSA-N. The full InChI is InChI=1S/C31H37N7O3/c1-17(2)16-41-24-13-21(38-10-8-22(40-3)9-11-38)6-7-23(24)30-36-28-27(20(14-32)15-34-31(28)37-30)35-26-19-5-4-18(12-19)25(26)29(33)39/h4-7,13,15,17-19,22,25-26H,8-12,16H2,1-3H3,(H2,33,39)(H2,34,35,36,37)/t18-,19+,25+,26-/m1/s1.

What are the key properties of (1S,2S,3R,4R)-3-[[6-cyano-2-[4-(4-methoxypiperidin-1-yl)-2-(2-methylpropoxy)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

(1S,2S,3R,4R)-3-[[6-cyano-2-[4-(4-methoxypiperidin-1-yl)-2-(2-methylpropoxy)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 555.68 g/mol, XLogP of 4.23, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3R,4R)-3-[[6-cyano-2-[4-(4-methoxypiperidin-1-yl)-2-(2-methylpropoxy)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 162355807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).