3-cyano-5-[4-[(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-N-[2-(dimethylamino)ethyl]-N-methyl-6-(propan-2-ylamino)pyrazine-2-carboxamide

C26H34F3N7O — CID 118309467

IUPAC3-cyano-5-[4-[(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-N-[2-(dimethylamino)ethyl]-N-methyl-6-(propan-2-ylamino)pyrazine-2-carboxamide
SMILESCC(C)Nc1nc(C(=O)N(C)CCN(C)C)c(C#N)nc1N1CCC(C(F)c2ccc(F)cc2F)CC1
InChIInChI=1S/C26H34F3N7O/c1-16(2)31-24-25(32-21(15-30)23(33-24)26(37)35(5)13-12-34(3)4)36-10-8-17(9-11-36)22(29)19-7-6-18(27)14-20(19)28/h6-7,14,16-17,22H,8-13H2,1-5H3,(H,31,33)
InChIKeyXMAPSZNPQICXRL-UHFFFAOYSA-N
MW517.60 g/mol
LogP4.01
Rot. Bonds9

About 3-cyano-5-[4-[(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-N-[2-(dimethylamino)ethyl]-N-methyl-6-(propan-2-ylamino)pyrazine-2-carboxamide

3-cyano-5-[4-[(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-N-[2-(dimethylamino)ethyl]-N-methyl-6-(propan-2-ylamino)pyrazine-2-carboxamide (PubChem CID 118309467) has the molecular formula C26H34F3N7O and a molecular weight of 517.60 g/mol. Its IUPAC name is 3-cyano-5-[4-[(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-N-[2-(dimethylamino)ethyl]-N-methyl-6-(propan-2-ylamino)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-cyano-5-[4-[(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-N-[2-(dimethylamino)ethyl]-N-methyl-6-(propan-2-ylamino)pyrazine-2-carboxamide
PubChem CID118309467
Molecular FormulaC26H34F3N7O
Molecular Weight517.60 g/mol
Exact Mass517.28
IUPAC Name3-cyano-5-[4-[(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-N-[2-(dimethylamino)ethyl]-N-methyl-6-(propan-2-ylamino)pyrazine-2-carboxamide
SMILESCC(C)Nc1nc(C(=O)N(C)CCN(C)C)c(C#N)nc1N1CCC(C(F)c2ccc(F)cc2F)CC1
InChIInChI=1S/C26H34F3N7O/c1-16(2)31-24-25(32-21(15-30)23(33-24)26(37)35(5)13-12-34(3)4)36-10-8-17(9-11-36)22(29)19-7-6-18(27)14-20(19)28/h6-7,14,16-17,22H,8-13H2,1-5H3,(H,31,33)
InChIKeyXMAPSZNPQICXRL-UHFFFAOYSA-N
XLogP4.01
TPSA88.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.60
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-5-[4-[(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-N-[2-(dimethylamino)ethyl]-N-methyl-6-(propan-2-ylamino)pyrazine-2-carboxamide?
The IUPAC name of 3-cyano-5-[4-[(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-N-[2-(dimethylamino)ethyl]-N-methyl-6-(propan-2-ylamino)pyrazine-2-carboxamide (CID 118309467) is 3-cyano-5-[4-[(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-N-[2-(dimethylamino)ethyl]-N-methyl-6-(propan-2-ylamino)pyrazine-2-carboxamide.
What is the SMILES notation for 3-cyano-5-[4-[(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-N-[2-(dimethylamino)ethyl]-N-methyl-6-(propan-2-ylamino)pyrazine-2-carboxamide?
The canonical SMILES for 3-cyano-5-[4-[(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-N-[2-(dimethylamino)ethyl]-N-methyl-6-(propan-2-ylamino)pyrazine-2-carboxamide is CC(C)Nc1nc(C(=O)N(C)CCN(C)C)c(C#N)nc1N1CCC(C(F)c2ccc(F)cc2F)CC1.
What is the InChIKey of 3-cyano-5-[4-[(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-N-[2-(dimethylamino)ethyl]-N-methyl-6-(propan-2-ylamino)pyrazine-2-carboxamide?
The InChIKey is XMAPSZNPQICXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N7O/c1-16(2)31-24-25(32-21(15-30)23(33-24)26(37)35(5)13-12-34(3)4)36-10-8-17(9-11-36)22(29)19-7-6-18(27)14-20(19)28/h6-7,14,16-17,22H,8-13H2,1-5H3,(H,31,33).
What are the key properties of 3-cyano-5-[4-[(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-N-[2-(dimethylamino)ethyl]-N-methyl-6-(propan-2-ylamino)pyrazine-2-carboxamide?
3-cyano-5-[4-[(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-N-[2-(dimethylamino)ethyl]-N-methyl-6-(propan-2-ylamino)pyrazine-2-carboxamide has a molecular weight of 517.60 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-5-[4-[(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-N-[2-(dimethylamino)ethyl]-N-methyl-6-(propan-2-ylamino)pyrazine-2-carboxamide is sourced from PubChem (CID 118309467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).