(6S)-5-N-(3,4-difluorophenyl)-6-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-(4-methoxyphenyl)ethyl]-3-N-[(2R)-1,1,1-trifluoropropan-2-yl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-3,5-dicarboxamide

C28H32F5N7O4 — CID 146615356

IUPAC(6S)-5-N-(3,4-difluorophenyl)-6-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-(4-methoxyphenyl)ethyl]-3-N-[(2R)-1,1,1-trifluoropropan-2-yl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESCOc1ccc(C(C[C@H]2Cn3nnc(C(=O)N[C@H](C)C(F)(F)F)c3CN2C(=O)Nc2ccc(F)c(F)c2)N[C@@H](C)CO)cc1
InChIInChI=1S/C28H32F5N7O4/c1-15(14-41)34-23(17-4-7-20(44-3)8-5-17)11-19-12-40-24(25(37-38-40)26(42)35-16(2)28(31,32)33)13-39(19)27(43)36-18-6-9-21(29)22(30)10-18/h4-10,15-16,19,23,34,41H,11-14H2,1-3H3,(H,35,42)(H,36,43)/t15-,16+,19-,23?/m0/s1
InChIKeyADSGQRJASGXOTE-ZHJFZYGTSA-N
MW625.60 g/mol
LogP3.76
Rot. Bonds10

About (6S)-5-N-(3,4-difluorophenyl)-6-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-(4-methoxyphenyl)ethyl]-3-N-[(2R)-1,1,1-trifluoropropan-2-yl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-3,5-dicarboxamide

(6S)-5-N-(3,4-difluorophenyl)-6-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-(4-methoxyphenyl)ethyl]-3-N-[(2R)-1,1,1-trifluoropropan-2-yl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-3,5-dicarboxamide (PubChem CID 146615356) has the molecular formula C28H32F5N7O4 and a molecular weight of 625.60 g/mol. Its IUPAC name is (6S)-5-N-(3,4-difluorophenyl)-6-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-(4-methoxyphenyl)ethyl]-3-N-[(2R)-1,1,1-trifluoropropan-2-yl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-3,5-dicarboxamide.

Molecular Properties

Compound Name(6S)-5-N-(3,4-difluorophenyl)-6-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-(4-methoxyphenyl)ethyl]-3-N-[(2R)-1,1,1-trifluoropropan-2-yl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-3,5-dicarboxamide
PubChem CID146615356
Molecular FormulaC28H32F5N7O4
Molecular Weight625.60 g/mol
Exact Mass625.24
IUPAC Name(6S)-5-N-(3,4-difluorophenyl)-6-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-(4-methoxyphenyl)ethyl]-3-N-[(2R)-1,1,1-trifluoropropan-2-yl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESCOc1ccc(C(C[C@H]2Cn3nnc(C(=O)N[C@H](C)C(F)(F)F)c3CN2C(=O)Nc2ccc(F)c(F)c2)N[C@@H](C)CO)cc1
InChIInChI=1S/C28H32F5N7O4/c1-15(14-41)34-23(17-4-7-20(44-3)8-5-17)11-19-12-40-24(25(37-38-40)26(42)35-16(2)28(31,32)33)13-39(19)27(43)36-18-6-9-21(29)22(30)10-18/h4-10,15-16,19,23,34,41H,11-14H2,1-3H3,(H,35,42)(H,36,43)/t15-,16+,19-,23?/m0/s1
InChIKeyADSGQRJASGXOTE-ZHJFZYGTSA-N
XLogP3.76
TPSA133.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.60
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (6S)-5-N-(3,4-difluorophenyl)-6-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-(4-methoxyphenyl)ethyl]-3-N-[(2R)-1,1,1-trifluoropropan-2-yl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-3,5-dicarboxamide with MolForge

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Related Compounds

(6R)-5-N-(3,4-difluorophenyl)-6-methyl-3-N-[(2R)-1,1,1-trifluoropropan-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 137452622
(6R)-7-N-(2,6-difluoro-4-pyridinyl)-6-methyl-1-N-[(2R)-1,1,1-trifluoropropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1,7-dicarboxamide
CID 137452738
5-N-(3,4-difluorophenyl)-3-N-(1,1,1-trifluoropropan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 162616186
(6S)-5-N-(3-cyano-4-fluorophenyl)-6-methyl-3-N-[(2R)-1,1,1-trifluoropropan-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 137452620
N-(3,4-difluorophenyl)-N'-[(1S)-2-(4-fluorophenyl)-1-(4-methoxyphenyl)ethyl]oxamide
CID 97000116
N-(3,4-difluorophenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2042490
N-[2-(3-fluoro-4-trimethylsilylanilino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-hydroxypyrrolidine-1-carboxamide
CID 140781112
1-(3,4-difluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)propyl]thiourea
CID 100652514
(2S)-2-[1-(4-methoxyphenyl)propylamino]propan-1-ol
CID 103789006
(6S)-7-N-(3-cyano-4-fluorophenyl)-1-N-[(2R)-1-fluoropropan-2-yl]-6-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1,7-dicarboxamide
CID 137452703
N-(2,5-difluorophenyl)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 91890837
N-[1-(3,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 42909230

Frequently Asked Questions

What is the IUPAC name of (6S)-5-N-(3,4-difluorophenyl)-6-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-(4-methoxyphenyl)ethyl]-3-N-[(2R)-1,1,1-trifluoropropan-2-yl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The IUPAC name of (6S)-5-N-(3,4-difluorophenyl)-6-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-(4-methoxyphenyl)ethyl]-3-N-[(2R)-1,1,1-trifluoropropan-2-yl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-3,5-dicarboxamide (CID 146615356) is (6S)-5-N-(3,4-difluorophenyl)-6-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-(4-methoxyphenyl)ethyl]-3-N-[(2R)-1,1,1-trifluoropropan-2-yl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-3,5-dicarboxamide.
What is the SMILES notation for (6S)-5-N-(3,4-difluorophenyl)-6-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-(4-methoxyphenyl)ethyl]-3-N-[(2R)-1,1,1-trifluoropropan-2-yl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The canonical SMILES for (6S)-5-N-(3,4-difluorophenyl)-6-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-(4-methoxyphenyl)ethyl]-3-N-[(2R)-1,1,1-trifluoropropan-2-yl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-3,5-dicarboxamide is COc1ccc(C(C[C@H]2Cn3nnc(C(=O)N[C@H](C)C(F)(F)F)c3CN2C(=O)Nc2ccc(F)c(F)c2)N[C@@H](C)CO)cc1.
What is the InChIKey of (6S)-5-N-(3,4-difluorophenyl)-6-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-(4-methoxyphenyl)ethyl]-3-N-[(2R)-1,1,1-trifluoropropan-2-yl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The InChIKey is ADSGQRJASGXOTE-ZHJFZYGTSA-N. The full InChI is InChI=1S/C28H32F5N7O4/c1-15(14-41)34-23(17-4-7-20(44-3)8-5-17)11-19-12-40-24(25(37-38-40)26(42)35-16(2)28(31,32)33)13-39(19)27(43)36-18-6-9-21(29)22(30)10-18/h4-10,15-16,19,23,34,41H,11-14H2,1-3H3,(H,35,42)(H,36,43)/t15-,16+,19-,23?/m0/s1.
What are the key properties of (6S)-5-N-(3,4-difluorophenyl)-6-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-(4-methoxyphenyl)ethyl]-3-N-[(2R)-1,1,1-trifluoropropan-2-yl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-3,5-dicarboxamide?
(6S)-5-N-(3,4-difluorophenyl)-6-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-(4-methoxyphenyl)ethyl]-3-N-[(2R)-1,1,1-trifluoropropan-2-yl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-3,5-dicarboxamide has a molecular weight of 625.60 g/mol, XLogP of 3.76, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-N-(3,4-difluorophenyl)-6-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-(4-methoxyphenyl)ethyl]-3-N-[(2R)-1,1,1-trifluoropropan-2-yl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-3,5-dicarboxamide is sourced from PubChem (CID 146615356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).