2-(cyclopropylamino)-3-[4-[(S)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-N,N-dimethylpyrido[3,4-b]pyrazine-7-carboxamide;2,2,2-trifluoroacetic acid

C27H28F6N6O3 — CID 127024117

IUPAC2-(cyclopropylamino)-3-[4-[(S)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-N,N-dimethylpyrido[3,4-b]pyrazine-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)c1cc2nc(NC3CC3)c(N3CCC([C@H](F)c4ccc(F)cc4F)CC3)nc2cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27F3N6O.C2HF3O2/c1-33(2)25(35)20-12-19-21(13-29-20)32-24(23(31-19)30-16-4-5-16)34-9-7-14(8-10-34)22(28)17-6-3-15(26)11-18(17)27;3-2(4,5)1(6)7/h3,6,11-14,16,22H,4-5,7-10H2,1-2H3,(H,30,31);(H,6,7)/t22-;/m0./s1
InChIKeyZHVPSAWVFMGIOK-FTBISJDPSA-N
MW598.55 g/mol
LogP5.14
Rot. Bonds6

About 2-(cyclopropylamino)-3-[4-[(S)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-N,N-dimethylpyrido[3,4-b]pyrazine-7-carboxamide;2,2,2-trifluoroacetic acid

2-(cyclopropylamino)-3-[4-[(S)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-N,N-dimethylpyrido[3,4-b]pyrazine-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127024117) has the molecular formula C27H28F6N6O3 and a molecular weight of 598.55 g/mol. Its IUPAC name is 2-(cyclopropylamino)-3-[4-[(S)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-N,N-dimethylpyrido[3,4-b]pyrazine-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(cyclopropylamino)-3-[4-[(S)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-N,N-dimethylpyrido[3,4-b]pyrazine-7-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127024117
Molecular FormulaC27H28F6N6O3
Molecular Weight598.55 g/mol
Exact Mass598.21
IUPAC Name2-(cyclopropylamino)-3-[4-[(S)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-N,N-dimethylpyrido[3,4-b]pyrazine-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)c1cc2nc(NC3CC3)c(N3CCC([C@H](F)c4ccc(F)cc4F)CC3)nc2cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27F3N6O.C2HF3O2/c1-33(2)25(35)20-12-19-21(13-29-20)32-24(23(31-19)30-16-4-5-16)34-9-7-14(8-10-34)22(28)17-6-3-15(26)11-18(17)27;3-2(4,5)1(6)7/h3,6,11-14,16,22H,4-5,7-10H2,1-2H3,(H,30,31);(H,6,7)/t22-;/m0./s1
InChIKeyZHVPSAWVFMGIOK-FTBISJDPSA-N
XLogP5.14
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.55
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-3-[4-[(S)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-N,N-dimethylpyrido[3,4-b]pyrazine-7-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(cyclopropylamino)-3-[4-[(S)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-N,N-dimethylpyrido[3,4-b]pyrazine-7-carboxamide;2,2,2-trifluoroacetic acid (CID 127024117) is 2-(cyclopropylamino)-3-[4-[(S)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-N,N-dimethylpyrido[3,4-b]pyrazine-7-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(cyclopropylamino)-3-[4-[(S)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-N,N-dimethylpyrido[3,4-b]pyrazine-7-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(cyclopropylamino)-3-[4-[(S)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-N,N-dimethylpyrido[3,4-b]pyrazine-7-carboxamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)c1cc2nc(NC3CC3)c(N3CCC([C@H](F)c4ccc(F)cc4F)CC3)nc2cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(cyclopropylamino)-3-[4-[(S)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-N,N-dimethylpyrido[3,4-b]pyrazine-7-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZHVPSAWVFMGIOK-FTBISJDPSA-N. The full InChI is InChI=1S/C25H27F3N6O.C2HF3O2/c1-33(2)25(35)20-12-19-21(13-29-20)32-24(23(31-19)30-16-4-5-16)34-9-7-14(8-10-34)22(28)17-6-3-15(26)11-18(17)27;3-2(4,5)1(6)7/h3,6,11-14,16,22H,4-5,7-10H2,1-2H3,(H,30,31);(H,6,7)/t22-;/m0./s1.
What are the key properties of 2-(cyclopropylamino)-3-[4-[(S)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-N,N-dimethylpyrido[3,4-b]pyrazine-7-carboxamide;2,2,2-trifluoroacetic acid?
2-(cyclopropylamino)-3-[4-[(S)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-N,N-dimethylpyrido[3,4-b]pyrazine-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 598.55 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-3-[4-[(S)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-N,N-dimethylpyrido[3,4-b]pyrazine-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127024117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).