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

C31H36F5N5O4 — CID 131734047

IUPAC6-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
SMILESCOC[C@@H](C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)CCN(Cc1ccccc1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C29H35F2N5O2.C2HF3O2/c1-20(19-37-2)32-28-29(36-14-10-23(11-15-36)38-27-9-8-22(30)16-24(27)31)34-25-12-13-35(18-26(25)33-28)17-21-6-4-3-5-7-21;3-2(4,5)1(6)7/h3-9,16,20,23H,10-15,17-19H2,1-2H3,(H,32,33);(H,6,7)/t20-;/m1./s1
InChIKeyFOHNPPXVSWLVQI-VEIFNGETSA-N
MW637.65 g/mol
LogP5.44
Rot. Bonds9

About 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

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 (PubChem CID 131734047) has the molecular formula C31H36F5N5O4 and a molecular weight of 637.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID131734047
Molecular FormulaC31H36F5N5O4
Molecular Weight637.65 g/mol
Exact Mass637.27
IUPAC Name6-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
SMILESCOC[C@@H](C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)CCN(Cc1ccccc1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C29H35F2N5O2.C2HF3O2/c1-20(19-37-2)32-28-29(36-14-10-23(11-15-36)38-27-9-8-22(30)16-24(27)31)34-25-12-13-35(18-26(25)33-28)17-21-6-4-3-5-7-21;3-2(4,5)1(6)7/h3-9,16,20,23H,10-15,17-19H2,1-2H3,(H,32,33);(H,6,7)/t20-;/m1./s1
InChIKeyFOHNPPXVSWLVQI-VEIFNGETSA-N
XLogP5.44
TPSA100.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.65
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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-[3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155551686
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
3-[3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-3-oxopropanenitrile;2,2,2-trifluoroacetic acid
CID 155528397
1-[3-[[(2S)-butan-2-yl]amino]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone
CID 118159206
1-[3-(butan-2-ylamino)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone
CID 118159202
[1-[6-benzyl-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-yl]piperidin-4-yl]-(5-chloro-2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid
CID 131734002
2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-6-carboxylic acid
CID 135340759
1-[3-(cyclobutylamino)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155530682
[3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-(oxolan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155531446
[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]-N-[(2R)-1-methoxypropan-2-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC[C@@H](C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)CCN(Cc1ccccc1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is FOHNPPXVSWLVQI-VEIFNGETSA-N. The full InChI is InChI=1S/C29H35F2N5O2.C2HF3O2/c1-20(19-37-2)32-28-29(36-14-10-23(11-15-36)38-27-9-8-22(30)16-24(27)31)34-25-12-13-35(18-26(25)33-28)17-21-6-4-3-5-7-21;3-2(4,5)1(6)7/h3-9,16,20,23H,10-15,17-19H2,1-2H3,(H,32,33);(H,6,7)/t20-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 637.65 g/mol, XLogP of 5.44, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 131734047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).