[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-pyrrolidin-2-ylmethanone;2,2,2-trifluoroacetic acid

C27H29Cl2F3N6O3 — CID 142587393

IUPAC[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-pyrrolidin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(C3=CC(C)N(C(=O)C4CCCN4)CC3)cnc12.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28Cl2N6O.C2HF3O2/c1-14-11-17(8-10-32(14)25(34)21-5-4-9-28-21)22-13-29-23-15(2)31-33(24(23)30-22)16(3)19-7-6-18(26)12-20(19)27;3-2(4,5)1(6)7/h6-7,11-14,16,21,28H,4-5,8-10H2,1-3H3;(H,6,7)
InChIKeyAREFEMIYOAACIM-UHFFFAOYSA-N
MW613.47 g/mol
LogP5.44
Rot. Bonds4

About [4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-pyrrolidin-2-ylmethanone;2,2,2-trifluoroacetic acid

[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-pyrrolidin-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 142587393) has the molecular formula C27H29Cl2F3N6O3 and a molecular weight of 613.47 g/mol. Its IUPAC name is [4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-pyrrolidin-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-pyrrolidin-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID142587393
Molecular FormulaC27H29Cl2F3N6O3
Molecular Weight613.47 g/mol
Exact Mass612.16
IUPAC Name[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-pyrrolidin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(C3=CC(C)N(C(=O)C4CCCN4)CC3)cnc12.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28Cl2N6O.C2HF3O2/c1-14-11-17(8-10-32(14)25(34)21-5-4-9-28-21)22-13-29-23-15(2)31-33(24(23)30-22)16(3)19-7-6-18(26)12-20(19)27;3-2(4,5)1(6)7/h6-7,11-14,16,21,28H,4-5,8-10H2,1-3H3;(H,6,7)
InChIKeyAREFEMIYOAACIM-UHFFFAOYSA-N
XLogP5.44
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.47
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-pyrrolidin-2-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-pyrrolidin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-pyrrolidin-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 142587393) is [4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-pyrrolidin-2-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-pyrrolidin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-pyrrolidin-2-ylmethanone;2,2,2-trifluoroacetic acid is Cc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(C3=CC(C)N(C(=O)C4CCCN4)CC3)cnc12.O=C(O)C(F)(F)F.
What is the InChIKey of [4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-pyrrolidin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is AREFEMIYOAACIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N6O.C2HF3O2/c1-14-11-17(8-10-32(14)25(34)21-5-4-9-28-21)22-13-29-23-15(2)31-33(24(23)30-22)16(3)19-7-6-18(26)12-20(19)27;3-2(4,5)1(6)7/h6-7,11-14,16,21,28H,4-5,8-10H2,1-3H3;(H,6,7).
What are the key properties of [4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-pyrrolidin-2-ylmethanone;2,2,2-trifluoroacetic acid?
[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-pyrrolidin-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 613.47 g/mol, XLogP of 5.44, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-pyrrolidin-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 142587393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).