1-[3-(cyclobutylamino)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone

C24H29F2N5O2 — CID 118159161

IUPAC1-[3-(cyclobutylamino)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone
SMILESCC(=O)N1CCc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(NC3CCC3)nc2C1
InChIInChI=1S/C24H29F2N5O2/c1-15(32)31-12-9-20-21(14-31)28-23(27-17-3-2-4-17)24(29-20)30-10-7-18(8-11-30)33-22-6-5-16(25)13-19(22)26/h5-6,13,17-18H,2-4,7-12,14H2,1H3,(H,27,28)
InChIKeySDXUZJWLAKFJRH-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.67
Rot. Bonds5

About 1-[3-(cyclobutylamino)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone

1-[3-(cyclobutylamino)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone (PubChem CID 118159161) has the molecular formula C24H29F2N5O2 and a molecular weight of 457.53 g/mol. Its IUPAC name is 1-[3-(cyclobutylamino)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone.

Molecular Properties

Compound Name1-[3-(cyclobutylamino)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone
PubChem CID118159161
Molecular FormulaC24H29F2N5O2
Molecular Weight457.53 g/mol
Exact Mass457.23
IUPAC Name1-[3-(cyclobutylamino)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone
SMILESCC(=O)N1CCc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(NC3CCC3)nc2C1
InChIInChI=1S/C24H29F2N5O2/c1-15(32)31-12-9-20-21(14-31)28-23(27-17-3-2-4-17)24(29-20)30-10-7-18(8-11-30)33-22-6-5-16(25)13-19(22)26/h5-6,13,17-18H,2-4,7-12,14H2,1H3,(H,27,28)
InChIKeySDXUZJWLAKFJRH-UHFFFAOYSA-N
XLogP3.67
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclobutylamino)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone?
The IUPAC name of 1-[3-(cyclobutylamino)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone (CID 118159161) is 1-[3-(cyclobutylamino)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone.
What is the SMILES notation for 1-[3-(cyclobutylamino)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone?
The canonical SMILES for 1-[3-(cyclobutylamino)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone is CC(=O)N1CCc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(NC3CCC3)nc2C1.
What is the InChIKey of 1-[3-(cyclobutylamino)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone?
The InChIKey is SDXUZJWLAKFJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N5O2/c1-15(32)31-12-9-20-21(14-31)28-23(27-17-3-2-4-17)24(29-20)30-10-7-18(8-11-30)33-22-6-5-16(25)13-19(22)26/h5-6,13,17-18H,2-4,7-12,14H2,1H3,(H,27,28).
What are the key properties of 1-[3-(cyclobutylamino)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone?
1-[3-(cyclobutylamino)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone has a molecular weight of 457.53 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclobutylamino)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone is sourced from PubChem (CID 118159161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).