methyl 5-(difluoromethyl)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-[4-(morpholin-4-ylmethyl)anilino]pyrazine-2-carboxylate

C25H25F2N7O3 — CID 166484993

IUPACmethyl 5-(difluoromethyl)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-[4-(morpholin-4-ylmethyl)anilino]pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(-c2cncc3c2ncn3C)c(C(F)F)nc1Nc1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C25H25F2N7O3/c1-33-14-29-19-17(11-28-12-18(19)33)20-21(23(26)27)32-24(22(31-20)25(35)36-2)30-16-5-3-15(4-6-16)13-34-7-9-37-10-8-34/h3-6,11-12,14,23H,7-10,13H2,1-2H3,(H,30,32)
InChIKeyJQRKRHUSSDBPTG-UHFFFAOYSA-N
MW509.52 g/mol
LogP3.73
Rot. Bonds7

About methyl 5-(difluoromethyl)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-[4-(morpholin-4-ylmethyl)anilino]pyrazine-2-carboxylate

methyl 5-(difluoromethyl)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-[4-(morpholin-4-ylmethyl)anilino]pyrazine-2-carboxylate (PubChem CID 166484993) has the molecular formula C25H25F2N7O3 and a molecular weight of 509.52 g/mol. Its IUPAC name is methyl 5-(difluoromethyl)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-[4-(morpholin-4-ylmethyl)anilino]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(difluoromethyl)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-[4-(morpholin-4-ylmethyl)anilino]pyrazine-2-carboxylate
PubChem CID166484993
Molecular FormulaC25H25F2N7O3
Molecular Weight509.52 g/mol
Exact Mass509.20
IUPAC Namemethyl 5-(difluoromethyl)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-[4-(morpholin-4-ylmethyl)anilino]pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(-c2cncc3c2ncn3C)c(C(F)F)nc1Nc1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C25H25F2N7O3/c1-33-14-29-19-17(11-28-12-18(19)33)20-21(23(26)27)32-24(22(31-20)25(35)36-2)30-16-5-3-15(4-6-16)13-34-7-9-37-10-8-34/h3-6,11-12,14,23H,7-10,13H2,1-2H3,(H,30,32)
InChIKeyJQRKRHUSSDBPTG-UHFFFAOYSA-N
XLogP3.73
TPSA107.29 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.52
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(difluoromethyl)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-[4-(morpholin-4-ylmethyl)anilino]pyrazine-2-carboxylate?
The IUPAC name of methyl 5-(difluoromethyl)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-[4-(morpholin-4-ylmethyl)anilino]pyrazine-2-carboxylate (CID 166484993) is methyl 5-(difluoromethyl)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-[4-(morpholin-4-ylmethyl)anilino]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-(difluoromethyl)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-[4-(morpholin-4-ylmethyl)anilino]pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-(difluoromethyl)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-[4-(morpholin-4-ylmethyl)anilino]pyrazine-2-carboxylate is COC(=O)c1nc(-c2cncc3c2ncn3C)c(C(F)F)nc1Nc1ccc(CN2CCOCC2)cc1.
What is the InChIKey of methyl 5-(difluoromethyl)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-[4-(morpholin-4-ylmethyl)anilino]pyrazine-2-carboxylate?
The InChIKey is JQRKRHUSSDBPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N7O3/c1-33-14-29-19-17(11-28-12-18(19)33)20-21(23(26)27)32-24(22(31-20)25(35)36-2)30-16-5-3-15(4-6-16)13-34-7-9-37-10-8-34/h3-6,11-12,14,23H,7-10,13H2,1-2H3,(H,30,32).
What are the key properties of methyl 5-(difluoromethyl)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-[4-(morpholin-4-ylmethyl)anilino]pyrazine-2-carboxylate?
methyl 5-(difluoromethyl)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-[4-(morpholin-4-ylmethyl)anilino]pyrazine-2-carboxylate has a molecular weight of 509.52 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(difluoromethyl)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-[4-(morpholin-4-ylmethyl)anilino]pyrazine-2-carboxylate is sourced from PubChem (CID 166484993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).