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

C24H31F2N5O2 — CID 118159148

IUPAC1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]propan-1-one
SMILESCCC(=O)N1CCc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(NC(C)C)nc2C1
InChIInChI=1S/C24H31F2N5O2/c1-4-22(32)31-12-9-19-20(14-31)28-23(27-15(2)3)24(29-19)30-10-7-17(8-11-30)33-21-6-5-16(25)13-18(21)26/h5-6,13,15,17H,4,7-12,14H2,1-3H3,(H,27,28)
InChIKeyBOKJSHWVCIWGHN-UHFFFAOYSA-N
MW459.54 g/mol
LogP3.92
Rot. Bonds6

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

1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]propan-1-one (PubChem CID 118159148) has the molecular formula C24H31F2N5O2 and a molecular weight of 459.54 g/mol. Its IUPAC name is 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]propan-1-one.

Molecular Properties

Compound Name1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]propan-1-one
PubChem CID118159148
Molecular FormulaC24H31F2N5O2
Molecular Weight459.54 g/mol
Exact Mass459.24
IUPAC Name1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]propan-1-one
SMILESCCC(=O)N1CCc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(NC(C)C)nc2C1
InChIInChI=1S/C24H31F2N5O2/c1-4-22(32)31-12-9-19-20(14-31)28-23(27-15(2)3)24(29-19)30-10-7-17(8-11-30)33-21-6-5-16(25)13-18(21)26/h5-6,13,15,17H,4,7-12,14H2,1-3H3,(H,27,28)
InChIKeyBOKJSHWVCIWGHN-UHFFFAOYSA-N
XLogP3.92
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]propan-1-one?
The IUPAC name of 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]propan-1-one (CID 118159148) is 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]propan-1-one.
What is the SMILES notation for 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]propan-1-one?
The canonical SMILES for 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]propan-1-one is CCC(=O)N1CCc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(NC(C)C)nc2C1.
What is the InChIKey of 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]propan-1-one?
The InChIKey is BOKJSHWVCIWGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F2N5O2/c1-4-22(32)31-12-9-19-20(14-31)28-23(27-15(2)3)24(29-19)30-10-7-17(8-11-30)33-21-6-5-16(25)13-18(21)26/h5-6,13,15,17H,4,7-12,14H2,1-3H3,(H,27,28).
What are the key properties of 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]propan-1-one?
1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]propan-1-one has a molecular weight of 459.54 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]propan-1-one is sourced from PubChem (CID 118159148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).