N-[4-[7-chloro-2-[[5-(2-isocyanopropan-2-yl)-1-(oxolan-3-yl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide

C25H26ClN9O3 — CID 169032841

About N-[4-[7-chloro-2-[[5-(2-isocyanopropan-2-yl)-1-(oxolan-3-yl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide

N-[4-[7-chloro-2-[[5-(2-isocyanopropan-2-yl)-1-(oxolan-3-yl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide (PubChem CID 169032841) has the molecular formula C25H26ClN9O3 and a molecular weight of 536.00 g/mol. Its IUPAC name is N-[4-[7-chloro-2-[[5-(2-isocyanopropan-2-yl)-1-(oxolan-3-yl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[7-chloro-2-[[5-(2-isocyanopropan-2-yl)-1-(oxolan-3-yl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide
• PubChem CID: 169032841
• Molecular Formula: C25H26ClN9O3
• Molecular Weight: 536.00 g/mol
• Exact Mass: 535.18
• IUPAC Name: N-[4-[7-chloro-2-[[5-(2-isocyanopropan-2-yl)-1-(oxolan-3-yl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide
• SMILES: [C-]#[N+]C(C)(C)c1cc(Nc2nc3ncc(Oc4ccnc(NC(C)=O)c4)c(Cl)c3n2C)nn1C1CCOC1
• InChI: InChI=1S/C25H26ClN9O3/c1-14(36)30-19-10-16(6-8-28-19)38-17-12-29-23-22(21(17)26)34(5)24(32-23)31-20-11-18(25(2,3)27-4)35(33-20)15-7-9-37-13-15/h6,8,10-12,15H,7,9,13H2,1-3,5H3,(H,28,30,36)(H,29,31,32,33)
• InChIKey: RABAPMXCDLAMTO-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 125.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.00
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[7-chloro-2-[[5-(2-isocyanopropan-2-yl)-1-(oxolan-3-yl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide?

The IUPAC name of N-[4-[7-chloro-2-[[5-(2-isocyanopropan-2-yl)-1-(oxolan-3-yl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide (CID 169032841) is N-[4-[7-chloro-2-[[5-(2-isocyanopropan-2-yl)-1-(oxolan-3-yl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide.

What is the SMILES notation for N-[4-[7-chloro-2-[[5-(2-isocyanopropan-2-yl)-1-(oxolan-3-yl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide?

The canonical SMILES for N-[4-[7-chloro-2-[[5-(2-isocyanopropan-2-yl)-1-(oxolan-3-yl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide is [C-]#[N+]C(C)(C)c1cc(Nc2nc3ncc(Oc4ccnc(NC(C)=O)c4)c(Cl)c3n2C)nn1C1CCOC1.

What is the InChIKey of N-[4-[7-chloro-2-[[5-(2-isocyanopropan-2-yl)-1-(oxolan-3-yl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide?

The InChIKey is RABAPMXCDLAMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN9O3/c1-14(36)30-19-10-16(6-8-28-19)38-17-12-29-23-22(21(17)26)34(5)24(32-23)31-20-11-18(25(2,3)27-4)35(33-20)15-7-9-37-13-15/h6,8,10-12,15H,7,9,13H2,1-3,5H3,(H,28,30,36)(H,29,31,32,33).

What are the key properties of N-[4-[7-chloro-2-[[5-(2-isocyanopropan-2-yl)-1-(oxolan-3-yl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide?

N-[4-[7-chloro-2-[[5-(2-isocyanopropan-2-yl)-1-(oxolan-3-yl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide has a molecular weight of 536.00 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[7-chloro-2-[[5-(2-isocyanopropan-2-yl)-1-(oxolan-3-yl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide is sourced from PubChem (CID 169032841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).