6-benzyl-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1-ethylpyrazol-4-yl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazine

C30H32F2N6O — CID 175992843

IUPAC6-benzyl-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1-ethylpyrazol-4-yl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazine
SMILESCCn1cc(-c2nc3c(nc2N2CCC(Oc4ccc(F)cc4F)CC2)CCN(Cc2ccccc2)C3)cn1
InChIInChI=1S/C30H32F2N6O/c1-2-38-19-22(17-33-38)29-30(37-14-10-24(11-15-37)39-28-9-8-23(31)16-25(28)32)35-26-12-13-36(20-27(26)34-29)18-21-6-4-3-5-7-21/h3-9,16-17,19,24H,2,10-15,18,20H2,1H3
InChIKeyHFZCJYZTLUCECS-UHFFFAOYSA-N
MW530.62 g/mol
LogP5.24
Rot. Bonds7

About 6-benzyl-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1-ethylpyrazol-4-yl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazine

6-benzyl-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1-ethylpyrazol-4-yl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazine (PubChem CID 175992843) has the molecular formula C30H32F2N6O and a molecular weight of 530.62 g/mol. Its IUPAC name is 6-benzyl-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1-ethylpyrazol-4-yl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazine.

Molecular Properties

Compound Name6-benzyl-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1-ethylpyrazol-4-yl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazine
PubChem CID175992843
Molecular FormulaC30H32F2N6O
Molecular Weight530.62 g/mol
Exact Mass530.26
IUPAC Name6-benzyl-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1-ethylpyrazol-4-yl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazine
SMILESCCn1cc(-c2nc3c(nc2N2CCC(Oc4ccc(F)cc4F)CC2)CCN(Cc2ccccc2)C3)cn1
InChIInChI=1S/C30H32F2N6O/c1-2-38-19-22(17-33-38)29-30(37-14-10-24(11-15-37)39-28-9-8-23(31)16-25(28)32)35-26-12-13-36(20-27(26)34-29)18-21-6-4-3-5-7-21/h3-9,16-17,19,24H,2,10-15,18,20H2,1H3
InChIKeyHFZCJYZTLUCECS-UHFFFAOYSA-N
XLogP5.24
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.62
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1-ethylpyrazol-4-yl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-imino-methyl-oxo-λ6-sulfane
CID 170794144
6-benzyl-N-butan-2-yl-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-amine
CID 118159279
3-[4-[6-acetyl-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-yl]pyrazol-1-yl]propanenitrile
CID 174256241
6-benzyl-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-N-[(3R)-oxolan-3-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-amine
CID 177311998
6-benzyl-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-N-[(2R)-1-methoxypropan-2-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid
CID 131734047
6-benzyl-3-[4-(2-fluoro-4-methoxyphenoxy)piperidin-1-yl]-N-propan-2-yl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-amine
CID 118159184
1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-[1-(oxetan-3-yl)pyrazol-4-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone
CID 174256248
6-benzyl-2-[4-[(R)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-N-propan-2-yl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-amine
CID 118159397
6-[6-acetyl-3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-yl]-1H-pyridin-2-one
CID 170794217
2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1H-pyrazol-4-yl)-5,6,7,8-tetrahydropyrido[3,4-b]pyrazine
CID 170794290
1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-[6-(methoxymethyl)-2-pyridinyl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone
CID 170793746
[3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]methanesulfinate
CID 137350926

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1-ethylpyrazol-4-yl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazine?
The IUPAC name of 6-benzyl-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1-ethylpyrazol-4-yl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazine (CID 175992843) is 6-benzyl-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1-ethylpyrazol-4-yl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazine.
What is the SMILES notation for 6-benzyl-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1-ethylpyrazol-4-yl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazine?
The canonical SMILES for 6-benzyl-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1-ethylpyrazol-4-yl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazine is CCn1cc(-c2nc3c(nc2N2CCC(Oc4ccc(F)cc4F)CC2)CCN(Cc2ccccc2)C3)cn1.
What is the InChIKey of 6-benzyl-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1-ethylpyrazol-4-yl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazine?
The InChIKey is HFZCJYZTLUCECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N6O/c1-2-38-19-22(17-33-38)29-30(37-14-10-24(11-15-37)39-28-9-8-23(31)16-25(28)32)35-26-12-13-36(20-27(26)34-29)18-21-6-4-3-5-7-21/h3-9,16-17,19,24H,2,10-15,18,20H2,1H3.
What are the key properties of 6-benzyl-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1-ethylpyrazol-4-yl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazine?
6-benzyl-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1-ethylpyrazol-4-yl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazine has a molecular weight of 530.62 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1-ethylpyrazol-4-yl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazine is sourced from PubChem (CID 175992843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).