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

C27H36F2N6O2 — CID 118159140

IUPAC[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone
SMILESCC(C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)CCN(C(=O)[C@@H]1CCCN1C)C2
InChIInChI=1S/C27H36F2N6O2/c1-17(2)30-25-26(34-12-8-19(9-13-34)37-24-7-6-18(28)15-20(24)29)32-21-10-14-35(16-22(21)31-25)27(36)23-5-4-11-33(23)3/h6-7,15,17,19,23H,4-5,8-14,16H2,1-3H3,(H,30,31)/t23-/m0/s1
InChIKeyFOEDAKAYIRFINY-QHCPKHFHSA-N
MW514.62 g/mol
LogP3.60
Rot. Bonds6

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

[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone (PubChem CID 118159140) has the molecular formula C27H36F2N6O2 and a molecular weight of 514.62 g/mol. Its IUPAC name is [2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone
PubChem CID118159140
Molecular FormulaC27H36F2N6O2
Molecular Weight514.62 g/mol
Exact Mass514.29
IUPAC Name[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone
SMILESCC(C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)CCN(C(=O)[C@@H]1CCCN1C)C2
InChIInChI=1S/C27H36F2N6O2/c1-17(2)30-25-26(34-12-8-19(9-13-34)37-24-7-6-18(28)15-20(24)29)32-21-10-14-35(16-22(21)31-25)27(36)23-5-4-11-33(23)3/h6-7,15,17,19,23H,4-5,8-14,16H2,1-3H3,(H,30,31)/t23-/m0/s1
InChIKeyFOEDAKAYIRFINY-QHCPKHFHSA-N
XLogP3.60
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.62
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone?
The IUPAC name of [2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone (CID 118159140) is [2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone.
What is the SMILES notation for [2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone?
The canonical SMILES for [2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone is CC(C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)CCN(C(=O)[C@@H]1CCCN1C)C2.
What is the InChIKey of [2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone?
The InChIKey is FOEDAKAYIRFINY-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H36F2N6O2/c1-17(2)30-25-26(34-12-8-19(9-13-34)37-24-7-6-18(28)15-20(24)29)32-21-10-14-35(16-22(21)31-25)27(36)23-5-4-11-33(23)3/h6-7,15,17,19,23H,4-5,8-14,16H2,1-3H3,(H,30,31)/t23-/m0/s1.
What are the key properties of [2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone?
[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone has a molecular weight of 514.62 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone is sourced from PubChem (CID 118159140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).