methyl 5-(difluoromethyl)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrazine-2-carboxylate

C26H28F2N8O2 — CID 171063438

IUPACmethyl 5-(difluoromethyl)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(-c2cncc3c2ncn3C)c(C(F)F)nc1Nc1ccc(CN2CCN(C)CC2)cc1
InChIInChI=1S/C26H28F2N8O2/c1-34-8-10-36(11-9-34)14-16-4-6-17(7-5-16)31-25-23(26(37)38-3)32-21(22(33-25)24(27)28)18-12-29-13-19-20(18)30-15-35(19)2/h4-7,12-13,15,24H,8-11,14H2,1-3H3,(H,31,33)
InChIKeyITSDPSGCSMNFJI-UHFFFAOYSA-N
MW522.56 g/mol
LogP3.64
Rot. Bonds7

About methyl 5-(difluoromethyl)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrazine-2-carboxylate

methyl 5-(difluoromethyl)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrazine-2-carboxylate (PubChem CID 171063438) has the molecular formula C26H28F2N8O2 and a molecular weight of 522.56 g/mol. Its IUPAC name is methyl 5-(difluoromethyl)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(difluoromethyl)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrazine-2-carboxylate
PubChem CID171063438
Molecular FormulaC26H28F2N8O2
Molecular Weight522.56 g/mol
Exact Mass522.23
IUPAC Namemethyl 5-(difluoromethyl)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(-c2cncc3c2ncn3C)c(C(F)F)nc1Nc1ccc(CN2CCN(C)CC2)cc1
InChIInChI=1S/C26H28F2N8O2/c1-34-8-10-36(11-9-34)14-16-4-6-17(7-5-16)31-25-23(26(37)38-3)32-21(22(33-25)24(27)28)18-12-29-13-19-20(18)30-15-35(19)2/h4-7,12-13,15,24H,8-11,14H2,1-3H3,(H,31,33)
InChIKeyITSDPSGCSMNFJI-UHFFFAOYSA-N
XLogP3.64
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.56
LogP ≤ 53.64
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-[(4-methylpiperazin-1-yl)methyl]anilino]pyrazine-2-carboxylate?
The IUPAC name of methyl 5-(difluoromethyl)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrazine-2-carboxylate (CID 171063438) is methyl 5-(difluoromethyl)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-(difluoromethyl)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-(difluoromethyl)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrazine-2-carboxylate is COC(=O)c1nc(-c2cncc3c2ncn3C)c(C(F)F)nc1Nc1ccc(CN2CCN(C)CC2)cc1.
What is the InChIKey of methyl 5-(difluoromethyl)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrazine-2-carboxylate?
The InChIKey is ITSDPSGCSMNFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N8O2/c1-34-8-10-36(11-9-34)14-16-4-6-17(7-5-16)31-25-23(26(37)38-3)32-21(22(33-25)24(27)28)18-12-29-13-19-20(18)30-15-35(19)2/h4-7,12-13,15,24H,8-11,14H2,1-3H3,(H,31,33).
What are the key properties of methyl 5-(difluoromethyl)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrazine-2-carboxylate?
methyl 5-(difluoromethyl)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrazine-2-carboxylate has a molecular weight of 522.56 g/mol, XLogP of 3.64, 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-[(4-methylpiperazin-1-yl)methyl]anilino]pyrazine-2-carboxylate is sourced from PubChem (CID 171063438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).