3-[4-(3,5-difluorobenzoyl)piperidin-1-yl]-N,N-dimethyl-2-(propan-2-ylamino)pyrido[3,4-b]pyrazine-7-carboxamide;2,2,2-trifluoroacetic acid

C27H29F5N6O4 — CID 127024252

IUPAC3-[4-(3,5-difluorobenzoyl)piperidin-1-yl]-N,N-dimethyl-2-(propan-2-ylamino)pyrido[3,4-b]pyrazine-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)Nc1nc2cc(C(=O)N(C)C)ncc2nc1N1CCC(C(=O)c2cc(F)cc(F)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28F2N6O2.C2HF3O2/c1-14(2)29-23-24(31-21-13-28-20(12-19(21)30-23)25(35)32(3)4)33-7-5-15(6-8-33)22(34)16-9-17(26)11-18(27)10-16;3-2(4,5)1(6)7/h9-15H,5-8H2,1-4H3,(H,29,30);(H,6,7)
InChIKeyFZMQZJZUVUCOHV-UHFFFAOYSA-N
MW596.56 g/mol
LogP4.56
Rot. Bonds6

About 3-[4-(3,5-difluorobenzoyl)piperidin-1-yl]-N,N-dimethyl-2-(propan-2-ylamino)pyrido[3,4-b]pyrazine-7-carboxamide;2,2,2-trifluoroacetic acid

3-[4-(3,5-difluorobenzoyl)piperidin-1-yl]-N,N-dimethyl-2-(propan-2-ylamino)pyrido[3,4-b]pyrazine-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127024252) has the molecular formula C27H29F5N6O4 and a molecular weight of 596.56 g/mol. Its IUPAC name is 3-[4-(3,5-difluorobenzoyl)piperidin-1-yl]-N,N-dimethyl-2-(propan-2-ylamino)pyrido[3,4-b]pyrazine-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[4-(3,5-difluorobenzoyl)piperidin-1-yl]-N,N-dimethyl-2-(propan-2-ylamino)pyrido[3,4-b]pyrazine-7-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127024252
Molecular FormulaC27H29F5N6O4
Molecular Weight596.56 g/mol
Exact Mass596.22
IUPAC Name3-[4-(3,5-difluorobenzoyl)piperidin-1-yl]-N,N-dimethyl-2-(propan-2-ylamino)pyrido[3,4-b]pyrazine-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)Nc1nc2cc(C(=O)N(C)C)ncc2nc1N1CCC(C(=O)c2cc(F)cc(F)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28F2N6O2.C2HF3O2/c1-14(2)29-23-24(31-21-13-28-20(12-19(21)30-23)25(35)32(3)4)33-7-5-15(6-8-33)22(34)16-9-17(26)11-18(27)10-16;3-2(4,5)1(6)7/h9-15H,5-8H2,1-4H3,(H,29,30);(H,6,7)
InChIKeyFZMQZJZUVUCOHV-UHFFFAOYSA-N
XLogP4.56
TPSA128.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.56
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[4-(3,5-difluorobenzoyl)piperidin-1-yl]-N,N-dimethyl-2-(propan-2-ylamino)pyrido[3,4-b]pyrazine-7-carboxamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-difluorobenzoyl)piperidin-1-yl]-N,N-dimethyl-2-(propan-2-ylamino)pyrido[3,4-b]pyrazine-7-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[4-(3,5-difluorobenzoyl)piperidin-1-yl]-N,N-dimethyl-2-(propan-2-ylamino)pyrido[3,4-b]pyrazine-7-carboxamide;2,2,2-trifluoroacetic acid (CID 127024252) is 3-[4-(3,5-difluorobenzoyl)piperidin-1-yl]-N,N-dimethyl-2-(propan-2-ylamino)pyrido[3,4-b]pyrazine-7-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[4-(3,5-difluorobenzoyl)piperidin-1-yl]-N,N-dimethyl-2-(propan-2-ylamino)pyrido[3,4-b]pyrazine-7-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[4-(3,5-difluorobenzoyl)piperidin-1-yl]-N,N-dimethyl-2-(propan-2-ylamino)pyrido[3,4-b]pyrazine-7-carboxamide;2,2,2-trifluoroacetic acid is CC(C)Nc1nc2cc(C(=O)N(C)C)ncc2nc1N1CCC(C(=O)c2cc(F)cc(F)c2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[4-(3,5-difluorobenzoyl)piperidin-1-yl]-N,N-dimethyl-2-(propan-2-ylamino)pyrido[3,4-b]pyrazine-7-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is FZMQZJZUVUCOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N6O2.C2HF3O2/c1-14(2)29-23-24(31-21-13-28-20(12-19(21)30-23)25(35)32(3)4)33-7-5-15(6-8-33)22(34)16-9-17(26)11-18(27)10-16;3-2(4,5)1(6)7/h9-15H,5-8H2,1-4H3,(H,29,30);(H,6,7).
What are the key properties of 3-[4-(3,5-difluorobenzoyl)piperidin-1-yl]-N,N-dimethyl-2-(propan-2-ylamino)pyrido[3,4-b]pyrazine-7-carboxamide;2,2,2-trifluoroacetic acid?
3-[4-(3,5-difluorobenzoyl)piperidin-1-yl]-N,N-dimethyl-2-(propan-2-ylamino)pyrido[3,4-b]pyrazine-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 596.56 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,5-difluorobenzoyl)piperidin-1-yl]-N,N-dimethyl-2-(propan-2-ylamino)pyrido[3,4-b]pyrazine-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127024252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).