3-[4-[(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-N,N-dimethyl-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-6-carboxamide

C25H33F3N6O — CID 118159294

IUPAC3-[4-[(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-N,N-dimethyl-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-6-carboxamide
SMILESCC(C)Nc1nc2c(nc1N1CCC(C(F)c3ccc(F)cc3F)CC1)CN(C(=O)N(C)C)CC2
InChIInChI=1S/C25H33F3N6O/c1-15(2)29-23-24(31-21-14-34(25(35)32(3)4)12-9-20(21)30-23)33-10-7-16(8-11-33)22(28)18-6-5-17(26)13-19(18)27/h5-6,13,15-16,22H,7-12,14H2,1-4H3,(H,29,30)
InChIKeyBJKRRQIZQPWPHY-UHFFFAOYSA-N
MW490.57 g/mol
LogP4.54
Rot. Bonds5

About 3-[4-[(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-N,N-dimethyl-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-6-carboxamide

3-[4-[(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-N,N-dimethyl-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-6-carboxamide (PubChem CID 118159294) has the molecular formula C25H33F3N6O and a molecular weight of 490.57 g/mol. Its IUPAC name is 3-[4-[(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-N,N-dimethyl-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-6-carboxamide.

Molecular Properties

Compound Name3-[4-[(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-N,N-dimethyl-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-6-carboxamide
PubChem CID118159294
Molecular FormulaC25H33F3N6O
Molecular Weight490.57 g/mol
Exact Mass490.27
IUPAC Name3-[4-[(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-N,N-dimethyl-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-6-carboxamide
SMILESCC(C)Nc1nc2c(nc1N1CCC(C(F)c3ccc(F)cc3F)CC1)CN(C(=O)N(C)C)CC2
InChIInChI=1S/C25H33F3N6O/c1-15(2)29-23-24(31-21-14-34(25(35)32(3)4)12-9-20(21)30-23)33-10-7-16(8-11-33)22(28)18-6-5-17(26)13-19(18)27/h5-6,13,15-16,22H,7-12,14H2,1-4H3,(H,29,30)
InChIKeyBJKRRQIZQPWPHY-UHFFFAOYSA-N
XLogP4.54
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-N,N-dimethyl-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-6-carboxamide?
The IUPAC name of 3-[4-[(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-N,N-dimethyl-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-6-carboxamide (CID 118159294) is 3-[4-[(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-N,N-dimethyl-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-6-carboxamide.
What is the SMILES notation for 3-[4-[(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-N,N-dimethyl-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-6-carboxamide?
The canonical SMILES for 3-[4-[(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-N,N-dimethyl-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-6-carboxamide is CC(C)Nc1nc2c(nc1N1CCC(C(F)c3ccc(F)cc3F)CC1)CN(C(=O)N(C)C)CC2.
What is the InChIKey of 3-[4-[(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-N,N-dimethyl-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-6-carboxamide?
The InChIKey is BJKRRQIZQPWPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N6O/c1-15(2)29-23-24(31-21-14-34(25(35)32(3)4)12-9-20(21)30-23)33-10-7-16(8-11-33)22(28)18-6-5-17(26)13-19(18)27/h5-6,13,15-16,22H,7-12,14H2,1-4H3,(H,29,30).
What are the key properties of 3-[4-[(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-N,N-dimethyl-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-6-carboxamide?
3-[4-[(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-N,N-dimethyl-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-6-carboxamide has a molecular weight of 490.57 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-N,N-dimethyl-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-6-carboxamide is sourced from PubChem (CID 118159294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).