1-[2-[4-[(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone

C24H30F3N5O — CID 118159216

IUPAC1-[2-[4-[(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone
SMILESCC(=O)N1CCc2nc(N3CCC(C(F)c4ccc(F)cc4F)CC3)c(NC(C)C)nc2C1
InChIInChI=1S/C24H30F3N5O/c1-14(2)28-23-24(30-20-8-11-32(15(3)33)13-21(20)29-23)31-9-6-16(7-10-31)22(27)18-5-4-17(25)12-19(18)26/h4-5,12,14,16,22H,6-11,13H2,1-3H3,(H,28,29)
InChIKeyTZLIJUSGPVQVEO-UHFFFAOYSA-N
MW461.53 g/mol
LogP4.41
Rot. Bonds5

About 1-[2-[4-[(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone

1-[2-[4-[(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone (PubChem CID 118159216) has the molecular formula C24H30F3N5O and a molecular weight of 461.53 g/mol. Its IUPAC name is 1-[2-[4-[(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone.

Molecular Properties

Compound Name1-[2-[4-[(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone
PubChem CID118159216
Molecular FormulaC24H30F3N5O
Molecular Weight461.53 g/mol
Exact Mass461.24
IUPAC Name1-[2-[4-[(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone
SMILESCC(=O)N1CCc2nc(N3CCC(C(F)c4ccc(F)cc4F)CC3)c(NC(C)C)nc2C1
InChIInChI=1S/C24H30F3N5O/c1-14(2)28-23-24(30-20-8-11-32(15(3)33)13-21(20)29-23)31-9-6-16(7-10-31)22(27)18-5-4-17(25)12-19(18)26/h4-5,12,14,16,22H,6-11,13H2,1-3H3,(H,28,29)
InChIKeyTZLIJUSGPVQVEO-UHFFFAOYSA-N
XLogP4.41
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-[4-[(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone?
The IUPAC name of 1-[2-[4-[(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone (CID 118159216) is 1-[2-[4-[(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone.
What is the SMILES notation for 1-[2-[4-[(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone?
The canonical SMILES for 1-[2-[4-[(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone is CC(=O)N1CCc2nc(N3CCC(C(F)c4ccc(F)cc4F)CC3)c(NC(C)C)nc2C1.
What is the InChIKey of 1-[2-[4-[(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone?
The InChIKey is TZLIJUSGPVQVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N5O/c1-14(2)28-23-24(30-20-8-11-32(15(3)33)13-21(20)29-23)31-9-6-16(7-10-31)22(27)18-5-4-17(25)12-19(18)26/h4-5,12,14,16,22H,6-11,13H2,1-3H3,(H,28,29).
What are the key properties of 1-[2-[4-[(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone?
1-[2-[4-[(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone has a molecular weight of 461.53 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone is sourced from PubChem (CID 118159216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).