3-[3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-3-oxopropanenitrile;2,2,2-trifluoroacetic acid

C26H29F5N6O4 — CID 155528397

IUPAC3-[3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-3-oxopropanenitrile;2,2,2-trifluoroacetic acid
SMILESCC(C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)CN(C(=O)CC#N)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C24H28F2N6O2.C2HF3O2/c1-15(2)28-23-24(30-20-14-32(22(33)5-9-27)12-8-19(20)29-23)31-10-6-17(7-11-31)34-21-4-3-16(25)13-18(21)26;3-2(4,5)1(6)7/h3-4,13,15,17H,5-8,10-12,14H2,1-2H3,(H,28,29);(H,6,7)
InChIKeyKEKSXQQCFQHJRZ-UHFFFAOYSA-N
MW584.55 g/mol
LogP4.05
Rot. Bonds6

About 3-[3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-3-oxopropanenitrile;2,2,2-trifluoroacetic acid

3-[3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-3-oxopropanenitrile;2,2,2-trifluoroacetic acid (PubChem CID 155528397) has the molecular formula C26H29F5N6O4 and a molecular weight of 584.55 g/mol. Its IUPAC name is 3-[3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-3-oxopropanenitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-3-oxopropanenitrile;2,2,2-trifluoroacetic acid
PubChem CID155528397
Molecular FormulaC26H29F5N6O4
Molecular Weight584.55 g/mol
Exact Mass584.22
IUPAC Name3-[3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-3-oxopropanenitrile;2,2,2-trifluoroacetic acid
SMILESCC(C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)CN(C(=O)CC#N)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C24H28F2N6O2.C2HF3O2/c1-15(2)28-23-24(30-20-14-32(22(33)5-9-27)12-8-19(20)29-23)31-10-6-17(7-11-31)34-21-4-3-16(25)13-18(21)26;3-2(4,5)1(6)7/h3-4,13,15,17H,5-8,10-12,14H2,1-2H3,(H,28,29);(H,6,7)
InChIKeyKEKSXQQCFQHJRZ-UHFFFAOYSA-N
XLogP4.05
TPSA131.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.55
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-3-oxopropanenitrile;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-3-oxopropanenitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-3-oxopropanenitrile;2,2,2-trifluoroacetic acid (CID 155528397) is 3-[3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-3-oxopropanenitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-3-oxopropanenitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-3-oxopropanenitrile;2,2,2-trifluoroacetic acid is CC(C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)CN(C(=O)CC#N)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-3-oxopropanenitrile;2,2,2-trifluoroacetic acid?
The InChIKey is KEKSXQQCFQHJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N6O2.C2HF3O2/c1-15(2)28-23-24(30-20-14-32(22(33)5-9-27)12-8-19(20)29-23)31-10-6-17(7-11-31)34-21-4-3-16(25)13-18(21)26;3-2(4,5)1(6)7/h3-4,13,15,17H,5-8,10-12,14H2,1-2H3,(H,28,29);(H,6,7).
What are the key properties of 3-[3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-3-oxopropanenitrile;2,2,2-trifluoroacetic acid?
3-[3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-3-oxopropanenitrile;2,2,2-trifluoroacetic acid has a molecular weight of 584.55 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-3-oxopropanenitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155528397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).