N-[4-[7-(difluoromethyl)-2-[[5-(2-isocyanopropan-2-yl)-1-(2-oxaspiro[3.3]heptan-6-yl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide

C28H29F2N9O3 — CID 169032807

About N-[4-[7-(difluoromethyl)-2-[[5-(2-isocyanopropan-2-yl)-1-(2-oxaspiro[3.3]heptan-6-yl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide

N-[4-[7-(difluoromethyl)-2-[[5-(2-isocyanopropan-2-yl)-1-(2-oxaspiro[3.3]heptan-6-yl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide (PubChem CID 169032807) has the molecular formula C28H29F2N9O3 and a molecular weight of 577.60 g/mol. Its IUPAC name is N-[4-[7-(difluoromethyl)-2-[[5-(2-isocyanopropan-2-yl)-1-(2-oxaspiro[3.3]heptan-6-yl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[7-(difluoromethyl)-2-[[5-(2-isocyanopropan-2-yl)-1-(2-oxaspiro[3.3]heptan-6-yl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide
• PubChem CID: 169032807
• Molecular Formula: C28H29F2N9O3
• Molecular Weight: 577.60 g/mol
• Exact Mass: 577.24
• IUPAC Name: N-[4-[7-(difluoromethyl)-2-[[5-(2-isocyanopropan-2-yl)-1-(2-oxaspiro[3.3]heptan-6-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(C(F)F)c3n2C)nn1C1CC2(COC2)C1
• InChI: InChI=1S/C28H29F2N9O3/c1-15(40)34-20-8-17(6-7-32-20)42-18-12-33-25-23(22(18)24(29)30)38(5)26(36-25)35-21-9-19(27(2,3)31-4)39(37-21)16-10-28(11-16)13-41-14-28/h6-9,12,16,24H,10-11,13-14H2,1-3,5H3,(H,32,34,40)(H,33,35,36,37)
• InChIKey: WVGHRSHOZBBARO-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 125.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.60
LogP ≤ 5	5.50
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-(difluoromethyl)-2-[[5-(2-isocyanopropan-2-yl)-1-(2-oxaspiro[3.3]heptan-6-yl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide?

The IUPAC name of N-[4-[7-(difluoromethyl)-2-[[5-(2-isocyanopropan-2-yl)-1-(2-oxaspiro[3.3]heptan-6-yl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide (CID 169032807) is N-[4-[7-(difluoromethyl)-2-[[5-(2-isocyanopropan-2-yl)-1-(2-oxaspiro[3.3]heptan-6-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-(difluoromethyl)-2-[[5-(2-isocyanopropan-2-yl)-1-(2-oxaspiro[3.3]heptan-6-yl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide?

The canonical SMILES for N-[4-[7-(difluoromethyl)-2-[[5-(2-isocyanopropan-2-yl)-1-(2-oxaspiro[3.3]heptan-6-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(C(F)F)c3n2C)nn1C1CC2(COC2)C1.

What is the InChIKey of N-[4-[7-(difluoromethyl)-2-[[5-(2-isocyanopropan-2-yl)-1-(2-oxaspiro[3.3]heptan-6-yl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide?

The InChIKey is WVGHRSHOZBBARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N9O3/c1-15(40)34-20-8-17(6-7-32-20)42-18-12-33-25-23(22(18)24(29)30)38(5)26(36-25)35-21-9-19(27(2,3)31-4)39(37-21)16-10-28(11-16)13-41-14-28/h6-9,12,16,24H,10-11,13-14H2,1-3,5H3,(H,32,34,40)(H,33,35,36,37).

What are the key properties of N-[4-[7-(difluoromethyl)-2-[[5-(2-isocyanopropan-2-yl)-1-(2-oxaspiro[3.3]heptan-6-yl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide?

N-[4-[7-(difluoromethyl)-2-[[5-(2-isocyanopropan-2-yl)-1-(2-oxaspiro[3.3]heptan-6-yl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide has a molecular weight of 577.60 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[7-(difluoromethyl)-2-[[5-(2-isocyanopropan-2-yl)-1-(2-oxaspiro[3.3]heptan-6-yl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide is sourced from PubChem (CID 169032807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).