5,6-difluoro-1-methylindazole-3-carboxylic acid;(5,6-difluoro-1-methylindazol-3-yl)-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone;(2R)-1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]propan-2-ol

C38H38F10N10O5 — CID 159572764

IUPAC5,6-difluoro-1-methylindazole-3-carboxylic acid;(5,6-difluoro-1-methylindazol-3-yl)-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone;(2R)-1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]propan-2-ol
SMILESC[C@H]1CN(C(=O)c2nn(C)c3cc(F)c(F)cc23)Cc2cnc([C@@](C)(O)C(F)(F)F)n21.C[C@H]1CNCc2cnc([C@@](C)(O)C(F)(F)F)n21.Cn1nc(C(=O)O)c2cc(F)c(F)cc21
InChIInChI=1S/C19H18F5N5O2.C10H14F3N3O.C9H6F2N2O2/c1-9-7-28(8-10-6-25-17(29(9)10)18(2,31)19(22,23)24)16(30)15-11-4-12(20)13(21)5-14(11)27(3)26-15;1-6-3-14-4-7-5-15-8(16(6)7)9(2,17)10(11,12)13;1-13-7-3-6(11)5(10)2-4(7)8(12-13)9(14)15/h4-6,9,31H,7-8H2,1-3H3;5-6,14,17H,3-4H2,1-2H3;2-3H,1H3,(H,14,15)/t9-,18+;6-,9+;/m00./s1
InChIKeyMIAJRYPGBNBLIT-FBCSSISISA-N
MW904.77 g/mol
LogP5.90
Rot. Bonds4

About 5,6-difluoro-1-methylindazole-3-carboxylic acid;(5,6-difluoro-1-methylindazol-3-yl)-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone;(2R)-1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]propan-2-ol

5,6-difluoro-1-methylindazole-3-carboxylic acid;(5,6-difluoro-1-methylindazol-3-yl)-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone;(2R)-1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]propan-2-ol (PubChem CID 159572764) has the molecular formula C38H38F10N10O5 and a molecular weight of 904.77 g/mol. Its IUPAC name is 5,6-difluoro-1-methylindazole-3-carboxylic acid;(5,6-difluoro-1-methylindazol-3-yl)-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone;(2R)-1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]propan-2-ol.

Molecular Properties

Compound Name5,6-difluoro-1-methylindazole-3-carboxylic acid;(5,6-difluoro-1-methylindazol-3-yl)-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone;(2R)-1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]propan-2-ol
PubChem CID159572764
Molecular FormulaC38H38F10N10O5
Molecular Weight904.77 g/mol
Exact Mass904.29
IUPAC Name5,6-difluoro-1-methylindazole-3-carboxylic acid;(5,6-difluoro-1-methylindazol-3-yl)-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone;(2R)-1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]propan-2-ol
SMILESC[C@H]1CN(C(=O)c2nn(C)c3cc(F)c(F)cc23)Cc2cnc([C@@](C)(O)C(F)(F)F)n21.C[C@H]1CNCc2cnc([C@@](C)(O)C(F)(F)F)n21.Cn1nc(C(=O)O)c2cc(F)c(F)cc21
InChIInChI=1S/C19H18F5N5O2.C10H14F3N3O.C9H6F2N2O2/c1-9-7-28(8-10-6-25-17(29(9)10)18(2,31)19(22,23)24)16(30)15-11-4-12(20)13(21)5-14(11)27(3)26-15;1-6-3-14-4-7-5-15-8(16(6)7)9(2,17)10(11,12)13;1-13-7-3-6(11)5(10)2-4(7)8(12-13)9(14)15/h4-6,9,31H,7-8H2,1-3H3;5-6,14,17H,3-4H2,1-2H3;2-3H,1H3,(H,14,15)/t9-,18+;6-,9+;/m00./s1
InChIKeyMIAJRYPGBNBLIT-FBCSSISISA-N
XLogP5.90
TPSA181.38 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500904.77
LogP ≤ 55.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 5,6-difluoro-1-methylindazole-3-carboxylic acid;(5,6-difluoro-1-methylindazol-3-yl)-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone;(2R)-1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]propan-2-ol with MolForge

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Related Compounds

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CID 118710531
6-[(1S,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxylic acid
CID 118710532
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CID 86279238
[1-[5-[5-Fluoro-2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,2-dimethylpropyl]carbamic acid
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[5-[5-Fluoro-2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methylcarbamic acid
CID 68154931
tert-butyl (5-(2-(2-(1H-imidazol-1-yl)ethyl)-5-fluoro-2H-indazol-3-yl)-1,2,4-oxadiazol-3-yl)methylcarbamate
CID 68338138
6-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyridine-2-carboxylic acid
CID 126623580
1-[2-oxo-2-[(1R,3S,5R)-3-[[6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]indazole-3-carboxylic acid
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CID 151382893
(13R)-4-[[[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]amino]-hydroxymethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one
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4-[[4-(3,3-Difluoropyrrolidin-1-yl)-2-fluorophenyl]-(imidazo[1,2-a]pyridin-7-ylamino)methyl]-1,5-dimethylpyrazole-3-carboxylic acid
CID 155576559

Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-1-methylindazole-3-carboxylic acid;(5,6-difluoro-1-methylindazol-3-yl)-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone;(2R)-1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]propan-2-ol?
The IUPAC name of 5,6-difluoro-1-methylindazole-3-carboxylic acid;(5,6-difluoro-1-methylindazol-3-yl)-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone;(2R)-1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]propan-2-ol (CID 159572764) is 5,6-difluoro-1-methylindazole-3-carboxylic acid;(5,6-difluoro-1-methylindazol-3-yl)-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone;(2R)-1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]propan-2-ol.
What is the SMILES notation for 5,6-difluoro-1-methylindazole-3-carboxylic acid;(5,6-difluoro-1-methylindazol-3-yl)-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone;(2R)-1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]propan-2-ol?
The canonical SMILES for 5,6-difluoro-1-methylindazole-3-carboxylic acid;(5,6-difluoro-1-methylindazol-3-yl)-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone;(2R)-1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]propan-2-ol is C[C@H]1CN(C(=O)c2nn(C)c3cc(F)c(F)cc23)Cc2cnc([C@@](C)(O)C(F)(F)F)n21.C[C@H]1CNCc2cnc([C@@](C)(O)C(F)(F)F)n21.Cn1nc(C(=O)O)c2cc(F)c(F)cc21.
What is the InChIKey of 5,6-difluoro-1-methylindazole-3-carboxylic acid;(5,6-difluoro-1-methylindazol-3-yl)-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone;(2R)-1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]propan-2-ol?
The InChIKey is MIAJRYPGBNBLIT-FBCSSISISA-N. The full InChI is InChI=1S/C19H18F5N5O2.C10H14F3N3O.C9H6F2N2O2/c1-9-7-28(8-10-6-25-17(29(9)10)18(2,31)19(22,23)24)16(30)15-11-4-12(20)13(21)5-14(11)27(3)26-15;1-6-3-14-4-7-5-15-8(16(6)7)9(2,17)10(11,12)13;1-13-7-3-6(11)5(10)2-4(7)8(12-13)9(14)15/h4-6,9,31H,7-8H2,1-3H3;5-6,14,17H,3-4H2,1-2H3;2-3H,1H3,(H,14,15)/t9-,18+;6-,9+;/m00./s1.
What are the key properties of 5,6-difluoro-1-methylindazole-3-carboxylic acid;(5,6-difluoro-1-methylindazol-3-yl)-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone;(2R)-1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]propan-2-ol?
5,6-difluoro-1-methylindazole-3-carboxylic acid;(5,6-difluoro-1-methylindazol-3-yl)-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone;(2R)-1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]propan-2-ol has a molecular weight of 904.77 g/mol, XLogP of 5.90, 4 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-1-methylindazole-3-carboxylic acid;(5,6-difluoro-1-methylindazol-3-yl)-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone;(2R)-1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]propan-2-ol is sourced from PubChem (CID 159572764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).