N-[5-[(E)-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]-6-methylpyrazin-2-yl]-N-methylcyclopropanecarboxamide

C26H25ClF3N9O3 — CID 164558822

IUPACN-[5-[(E)-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]-6-methylpyrazin-2-yl]-N-methylcyclopropanecarboxamide
SMILESCc1nc(N(C)C(=O)C2CC2)cnc1/C(=C\N)Oc1cnc2nc(Nc3cc(C(F)(F)F)cn(C)c3=O)n(C)c2c1Cl
InChIInChI=1S/C26H25ClF3N9O3/c1-12-20(32-10-18(34-12)38(3)23(40)13-5-6-13)16(8-31)42-17-9-33-22-21(19(17)27)39(4)25(36-22)35-15-7-14(26(28,29)30)11-37(2)24(15)41/h7-11,13H,5-6,31H2,1-4H3,(H,33,35,36)/b16-8+
InChIKeyXMGVCAFXYKEJDK-LZYBPNLTSA-N
MW603.99 g/mol
LogP3.89
Rot. Bonds7

About N-[5-[(E)-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]-6-methylpyrazin-2-yl]-N-methylcyclopropanecarboxamide

N-[5-[(E)-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]-6-methylpyrazin-2-yl]-N-methylcyclopropanecarboxamide (PubChem CID 164558822) has the molecular formula C26H25ClF3N9O3 and a molecular weight of 603.99 g/mol. Its IUPAC name is N-[5-[(E)-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]-6-methylpyrazin-2-yl]-N-methylcyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-[(E)-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]-6-methylpyrazin-2-yl]-N-methylcyclopropanecarboxamide
PubChem CID164558822
Molecular FormulaC26H25ClF3N9O3
Molecular Weight603.99 g/mol
Exact Mass603.17
IUPAC NameN-[5-[(E)-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]-6-methylpyrazin-2-yl]-N-methylcyclopropanecarboxamide
SMILESCc1nc(N(C)C(=O)C2CC2)cnc1/C(=C\N)Oc1cnc2nc(Nc3cc(C(F)(F)F)cn(C)c3=O)n(C)c2c1Cl
InChIInChI=1S/C26H25ClF3N9O3/c1-12-20(32-10-18(34-12)38(3)23(40)13-5-6-13)16(8-31)42-17-9-33-22-21(19(17)27)39(4)25(36-22)35-15-7-14(26(28,29)30)11-37(2)24(15)41/h7-11,13H,5-6,31H2,1-4H3,(H,33,35,36)/b16-8+
InChIKeyXMGVCAFXYKEJDK-LZYBPNLTSA-N
XLogP3.89
TPSA146.08 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.99
LogP ≤ 53.89
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-[(E)-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]-6-methylpyrazin-2-yl]-N-methylcyclopropanecarboxamide?
The IUPAC name of N-[5-[(E)-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]-6-methylpyrazin-2-yl]-N-methylcyclopropanecarboxamide (CID 164558822) is N-[5-[(E)-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]-6-methylpyrazin-2-yl]-N-methylcyclopropanecarboxamide.
What is the SMILES notation for N-[5-[(E)-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]-6-methylpyrazin-2-yl]-N-methylcyclopropanecarboxamide?
The canonical SMILES for N-[5-[(E)-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]-6-methylpyrazin-2-yl]-N-methylcyclopropanecarboxamide is Cc1nc(N(C)C(=O)C2CC2)cnc1/C(=C\N)Oc1cnc2nc(Nc3cc(C(F)(F)F)cn(C)c3=O)n(C)c2c1Cl.
What is the InChIKey of N-[5-[(E)-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]-6-methylpyrazin-2-yl]-N-methylcyclopropanecarboxamide?
The InChIKey is XMGVCAFXYKEJDK-LZYBPNLTSA-N. The full InChI is InChI=1S/C26H25ClF3N9O3/c1-12-20(32-10-18(34-12)38(3)23(40)13-5-6-13)16(8-31)42-17-9-33-22-21(19(17)27)39(4)25(36-22)35-15-7-14(26(28,29)30)11-37(2)24(15)41/h7-11,13H,5-6,31H2,1-4H3,(H,33,35,36)/b16-8+.
What are the key properties of N-[5-[(E)-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]-6-methylpyrazin-2-yl]-N-methylcyclopropanecarboxamide?
N-[5-[(E)-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]-6-methylpyrazin-2-yl]-N-methylcyclopropanecarboxamide has a molecular weight of 603.99 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(E)-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]-6-methylpyrazin-2-yl]-N-methylcyclopropanecarboxamide is sourced from PubChem (CID 164558822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).