3-[1-[2-(cyclopropylamino)-7-(4-methylpiperazine-1-carbonyl)pyrido[3,4-b]pyrazin-3-yl]piperidine-4-carbonyl]-4-fluorobenzonitrile;2,2,2-trifluoroacetic acid

C31H32F4N8O4 — CID 155563953

IUPAC3-[1-[2-(cyclopropylamino)-7-(4-methylpiperazine-1-carbonyl)pyrido[3,4-b]pyrazin-3-yl]piperidine-4-carbonyl]-4-fluorobenzonitrile;2,2,2-trifluoroacetic acid
SMILESCN1CCN(C(=O)c2cc3nc(NC4CC4)c(N4CCC(C(=O)c5cc(C#N)ccc5F)CC4)nc3cn2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H31FN8O2.C2HF3O2/c1-36-10-12-38(13-11-36)29(40)24-15-23-25(17-32-24)35-28(27(34-23)33-20-3-4-20)37-8-6-19(7-9-37)26(39)21-14-18(16-31)2-5-22(21)30;3-2(4,5)1(6)7/h2,5,14-15,17,19-20H,3-4,6-13H2,1H3,(H,33,34);(H,6,7)
InChIKeyPONXLKBJUJRIPW-UHFFFAOYSA-N
MW656.64 g/mol
LogP3.73
Rot. Bonds6

About 3-[1-[2-(cyclopropylamino)-7-(4-methylpiperazine-1-carbonyl)pyrido[3,4-b]pyrazin-3-yl]piperidine-4-carbonyl]-4-fluorobenzonitrile;2,2,2-trifluoroacetic acid

3-[1-[2-(cyclopropylamino)-7-(4-methylpiperazine-1-carbonyl)pyrido[3,4-b]pyrazin-3-yl]piperidine-4-carbonyl]-4-fluorobenzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 155563953) has the molecular formula C31H32F4N8O4 and a molecular weight of 656.64 g/mol. Its IUPAC name is 3-[1-[2-(cyclopropylamino)-7-(4-methylpiperazine-1-carbonyl)pyrido[3,4-b]pyrazin-3-yl]piperidine-4-carbonyl]-4-fluorobenzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[1-[2-(cyclopropylamino)-7-(4-methylpiperazine-1-carbonyl)pyrido[3,4-b]pyrazin-3-yl]piperidine-4-carbonyl]-4-fluorobenzonitrile;2,2,2-trifluoroacetic acid
PubChem CID155563953
Molecular FormulaC31H32F4N8O4
Molecular Weight656.64 g/mol
Exact Mass656.25
IUPAC Name3-[1-[2-(cyclopropylamino)-7-(4-methylpiperazine-1-carbonyl)pyrido[3,4-b]pyrazin-3-yl]piperidine-4-carbonyl]-4-fluorobenzonitrile;2,2,2-trifluoroacetic acid
SMILESCN1CCN(C(=O)c2cc3nc(NC4CC4)c(N4CCC(C(=O)c5cc(C#N)ccc5F)CC4)nc3cn2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H31FN8O2.C2HF3O2/c1-36-10-12-38(13-11-36)29(40)24-15-23-25(17-32-24)35-28(27(34-23)33-20-3-4-20)37-8-6-19(7-9-37)26(39)21-14-18(16-31)2-5-22(21)30;3-2(4,5)1(6)7/h2,5,14-15,17,19-20H,3-4,6-13H2,1H3,(H,33,34);(H,6,7)
InChIKeyPONXLKBJUJRIPW-UHFFFAOYSA-N
XLogP3.73
TPSA155.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.64
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[1-[2-(cyclopropylamino)-7-(4-methylpiperazine-1-carbonyl)pyrido[3,4-b]pyrazin-3-yl]piperidine-4-carbonyl]-4-fluorobenzonitrile;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(cyclopropylamino)-7-(4-methylpiperazine-1-carbonyl)pyrido[3,4-b]pyrazin-3-yl]piperidine-4-carbonyl]-4-fluorobenzonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[1-[2-(cyclopropylamino)-7-(4-methylpiperazine-1-carbonyl)pyrido[3,4-b]pyrazin-3-yl]piperidine-4-carbonyl]-4-fluorobenzonitrile;2,2,2-trifluoroacetic acid (CID 155563953) is 3-[1-[2-(cyclopropylamino)-7-(4-methylpiperazine-1-carbonyl)pyrido[3,4-b]pyrazin-3-yl]piperidine-4-carbonyl]-4-fluorobenzonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[1-[2-(cyclopropylamino)-7-(4-methylpiperazine-1-carbonyl)pyrido[3,4-b]pyrazin-3-yl]piperidine-4-carbonyl]-4-fluorobenzonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[1-[2-(cyclopropylamino)-7-(4-methylpiperazine-1-carbonyl)pyrido[3,4-b]pyrazin-3-yl]piperidine-4-carbonyl]-4-fluorobenzonitrile;2,2,2-trifluoroacetic acid is CN1CCN(C(=O)c2cc3nc(NC4CC4)c(N4CCC(C(=O)c5cc(C#N)ccc5F)CC4)nc3cn2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[1-[2-(cyclopropylamino)-7-(4-methylpiperazine-1-carbonyl)pyrido[3,4-b]pyrazin-3-yl]piperidine-4-carbonyl]-4-fluorobenzonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is PONXLKBJUJRIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN8O2.C2HF3O2/c1-36-10-12-38(13-11-36)29(40)24-15-23-25(17-32-24)35-28(27(34-23)33-20-3-4-20)37-8-6-19(7-9-37)26(39)21-14-18(16-31)2-5-22(21)30;3-2(4,5)1(6)7/h2,5,14-15,17,19-20H,3-4,6-13H2,1H3,(H,33,34);(H,6,7).
What are the key properties of 3-[1-[2-(cyclopropylamino)-7-(4-methylpiperazine-1-carbonyl)pyrido[3,4-b]pyrazin-3-yl]piperidine-4-carbonyl]-4-fluorobenzonitrile;2,2,2-trifluoroacetic acid?
3-[1-[2-(cyclopropylamino)-7-(4-methylpiperazine-1-carbonyl)pyrido[3,4-b]pyrazin-3-yl]piperidine-4-carbonyl]-4-fluorobenzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 656.64 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(cyclopropylamino)-7-(4-methylpiperazine-1-carbonyl)pyrido[3,4-b]pyrazin-3-yl]piperidine-4-carbonyl]-4-fluorobenzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155563953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).