N-[5-[2-amino-1-[7-chloro-1-methyl-2-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)anilino]imidazo[4,5-b]pyridin-6-yl]oxyethenyl]pyrazin-2-yl]-N-methylcyclopropanecarboxamide

C31H33ClF3N9O3 — CID 174018739

About N-[5-[2-amino-1-[7-chloro-1-methyl-2-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)anilino]imidazo[4,5-b]pyridin-6-yl]oxyethenyl]pyrazin-2-yl]-N-methylcyclopropanecarboxamide

N-[5-[2-amino-1-[7-chloro-1-methyl-2-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)anilino]imidazo[4,5-b]pyridin-6-yl]oxyethenyl]pyrazin-2-yl]-N-methylcyclopropanecarboxamide (PubChem CID 174018739) has the molecular formula C31H33ClF3N9O3 and a molecular weight of 672.11 g/mol. Its IUPAC name is N-[5-[2-amino-1-[7-chloro-1-methyl-2-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)anilino]imidazo[4,5-b]pyridin-6-yl]oxyethenyl]pyrazin-2-yl]-N-methylcyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[5-[2-amino-1-[7-chloro-1-methyl-2-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)anilino]imidazo[4,5-b]pyridin-6-yl]oxyethenyl]pyrazin-2-yl]-N-methylcyclopropanecarboxamide
• PubChem CID: 174018739
• Molecular Formula: C31H33ClF3N9O3
• Molecular Weight: 672.11 g/mol
• Exact Mass: 671.23
• IUPAC Name: N-[5-[2-amino-1-[7-chloro-1-methyl-2-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)anilino]imidazo[4,5-b]pyridin-6-yl]oxyethenyl]pyrazin-2-yl]-N-methylcyclopropanecarboxamide
• SMILES: CN(C(=O)C1CC1)c1cnc(C(=CN)Oc2cnc3nc(Nc4cc(OC[C@H]5CCCN5C)cc(C(F)(F)F)c4)n(C)c3c2Cl)cn1
• InChI: InChI=1S/C31H33ClF3N9O3/c1-42-8-4-5-20(42)16-46-21-10-18(31(33,34)35)9-19(11-21)40-30-41-28-27(44(30)3)26(32)24(14-39-28)47-23(12-36)22-13-38-25(15-37-22)43(2)29(45)17-6-7-17/h9-15,17,20H,4-8,16,36H2,1-3H3,(H,39,40,41)/t20-/m1/s1
• InChIKey: HYSJSVRRGCCFIU-HXUWFJFHSA-N
• XLogP: 5.36
• TPSA: 136.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	672.11
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-amino-1-[7-chloro-1-methyl-2-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)anilino]imidazo[4,5-b]pyridin-6-yl]oxyethenyl]pyrazin-2-yl]-N-methylcyclopropanecarboxamide?

The IUPAC name of N-[5-[2-amino-1-[7-chloro-1-methyl-2-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)anilino]imidazo[4,5-b]pyridin-6-yl]oxyethenyl]pyrazin-2-yl]-N-methylcyclopropanecarboxamide (CID 174018739) is N-[5-[2-amino-1-[7-chloro-1-methyl-2-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)anilino]imidazo[4,5-b]pyridin-6-yl]oxyethenyl]pyrazin-2-yl]-N-methylcyclopropanecarboxamide.

What is the SMILES notation for N-[5-[2-amino-1-[7-chloro-1-methyl-2-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)anilino]imidazo[4,5-b]pyridin-6-yl]oxyethenyl]pyrazin-2-yl]-N-methylcyclopropanecarboxamide?

The canonical SMILES for N-[5-[2-amino-1-[7-chloro-1-methyl-2-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)anilino]imidazo[4,5-b]pyridin-6-yl]oxyethenyl]pyrazin-2-yl]-N-methylcyclopropanecarboxamide is CN(C(=O)C1CC1)c1cnc(C(=CN)Oc2cnc3nc(Nc4cc(OC[C@H]5CCCN5C)cc(C(F)(F)F)c4)n(C)c3c2Cl)cn1.

What is the InChIKey of N-[5-[2-amino-1-[7-chloro-1-methyl-2-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)anilino]imidazo[4,5-b]pyridin-6-yl]oxyethenyl]pyrazin-2-yl]-N-methylcyclopropanecarboxamide?

The InChIKey is HYSJSVRRGCCFIU-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H33ClF3N9O3/c1-42-8-4-5-20(42)16-46-21-10-18(31(33,34)35)9-19(11-21)40-30-41-28-27(44(30)3)26(32)24(14-39-28)47-23(12-36)22-13-38-25(15-37-22)43(2)29(45)17-6-7-17/h9-15,17,20H,4-8,16,36H2,1-3H3,(H,39,40,41)/t20-/m1/s1.

What are the key properties of N-[5-[2-amino-1-[7-chloro-1-methyl-2-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)anilino]imidazo[4,5-b]pyridin-6-yl]oxyethenyl]pyrazin-2-yl]-N-methylcyclopropanecarboxamide?

N-[5-[2-amino-1-[7-chloro-1-methyl-2-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)anilino]imidazo[4,5-b]pyridin-6-yl]oxyethenyl]pyrazin-2-yl]-N-methylcyclopropanecarboxamide has a molecular weight of 672.11 g/mol, XLogP of 5.36, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-amino-1-[7-chloro-1-methyl-2-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)anilino]imidazo[4,5-b]pyridin-6-yl]oxyethenyl]pyrazin-2-yl]-N-methylcyclopropanecarboxamide is sourced from PubChem (CID 174018739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).