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

C25H23ClF3N9O3 — CID 164559472

IUPACN-[5-[2-amino-1-[7-chloro-1-methyl-2-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]amino]imidazo[4,5-b]pyridin-6-yl]oxyethenyl]pyrazin-2-yl]-N-methylcyclopropanecarboxamide
SMILESCN(C(=O)C1CC1)c1cnc(C(=CN)Oc2cnc3nc(Nc4cc(C(F)(F)F)cn(C)c4=O)n(C)c3c2Cl)cn1
InChIInChI=1S/C25H23ClF3N9O3/c1-36-11-13(25(27,28)29)6-14(23(36)40)34-24-35-21-20(38(24)3)19(26)17(9-33-21)41-16(7-30)15-8-32-18(10-31-15)37(2)22(39)12-4-5-12/h6-12H,4-5,30H2,1-3H3,(H,33,34,35)
InChIKeyDVRLOKHWHRJRSP-UHFFFAOYSA-N
MW589.97 g/mol
LogP3.58
Rot. Bonds7

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

N-[5-[2-amino-1-[7-chloro-1-methyl-2-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]amino]imidazo[4,5-b]pyridin-6-yl]oxyethenyl]pyrazin-2-yl]-N-methylcyclopropanecarboxamide (PubChem CID 164559472) has the molecular formula C25H23ClF3N9O3 and a molecular weight of 589.97 g/mol. Its IUPAC name is N-[5-[2-amino-1-[7-chloro-1-methyl-2-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]amino]imidazo[4,5-b]pyridin-6-yl]oxyethenyl]pyrazin-2-yl]-N-methylcyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-[2-amino-1-[7-chloro-1-methyl-2-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]amino]imidazo[4,5-b]pyridin-6-yl]oxyethenyl]pyrazin-2-yl]-N-methylcyclopropanecarboxamide
PubChem CID164559472
Molecular FormulaC25H23ClF3N9O3
Molecular Weight589.97 g/mol
Exact Mass589.16
IUPAC NameN-[5-[2-amino-1-[7-chloro-1-methyl-2-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]amino]imidazo[4,5-b]pyridin-6-yl]oxyethenyl]pyrazin-2-yl]-N-methylcyclopropanecarboxamide
SMILESCN(C(=O)C1CC1)c1cnc(C(=CN)Oc2cnc3nc(Nc4cc(C(F)(F)F)cn(C)c4=O)n(C)c3c2Cl)cn1
InChIInChI=1S/C25H23ClF3N9O3/c1-36-11-13(25(27,28)29)6-14(23(36)40)34-24-35-21-20(38(24)3)19(26)17(9-33-21)41-16(7-30)15-8-32-18(10-31-15)37(2)22(39)12-4-5-12/h6-12H,4-5,30H2,1-3H3,(H,33,34,35)
InChIKeyDVRLOKHWHRJRSP-UHFFFAOYSA-N
XLogP3.58
TPSA146.08 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.97
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-amino-1-[7-chloro-1-methyl-2-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]amino]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-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]amino]imidazo[4,5-b]pyridin-6-yl]oxyethenyl]pyrazin-2-yl]-N-methylcyclopropanecarboxamide (CID 164559472) is N-[5-[2-amino-1-[7-chloro-1-methyl-2-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]amino]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-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]amino]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-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]amino]imidazo[4,5-b]pyridin-6-yl]oxyethenyl]pyrazin-2-yl]-N-methylcyclopropanecarboxamide is CN(C(=O)C1CC1)c1cnc(C(=CN)Oc2cnc3nc(Nc4cc(C(F)(F)F)cn(C)c4=O)n(C)c3c2Cl)cn1.
What is the InChIKey of N-[5-[2-amino-1-[7-chloro-1-methyl-2-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]amino]imidazo[4,5-b]pyridin-6-yl]oxyethenyl]pyrazin-2-yl]-N-methylcyclopropanecarboxamide?
The InChIKey is DVRLOKHWHRJRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N9O3/c1-36-11-13(25(27,28)29)6-14(23(36)40)34-24-35-21-20(38(24)3)19(26)17(9-33-21)41-16(7-30)15-8-32-18(10-31-15)37(2)22(39)12-4-5-12/h6-12H,4-5,30H2,1-3H3,(H,33,34,35).
What are the key properties of N-[5-[2-amino-1-[7-chloro-1-methyl-2-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]amino]imidazo[4,5-b]pyridin-6-yl]oxyethenyl]pyrazin-2-yl]-N-methylcyclopropanecarboxamide?
N-[5-[2-amino-1-[7-chloro-1-methyl-2-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]amino]imidazo[4,5-b]pyridin-6-yl]oxyethenyl]pyrazin-2-yl]-N-methylcyclopropanecarboxamide has a molecular weight of 589.97 g/mol, XLogP of 3.58, 7 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-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]amino]imidazo[4,5-b]pyridin-6-yl]oxyethenyl]pyrazin-2-yl]-N-methylcyclopropanecarboxamide is sourced from PubChem (CID 164559472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).