2-[7-(4-chlorophenyl)-5-methyl-2-[2-[3-(trifluoromethyl)-3,5,6,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C31H30ClF3N6O3S — CID 123398685

IUPAC2-[7-(4-chlorophenyl)-5-methyl-2-[2-[3-(trifluoromethyl)-3,5,6,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(-c3ccnc(N4CCN5C(=NNC5C(F)(F)F)C4)c3)sc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C31H30ClF3N6O3S/c1-16-13-20-26(24(17-5-7-19(32)8-6-17)23(16)25(28(42)43)44-30(2,3)4)45-27(37-20)18-9-10-36-21(14-18)40-11-12-41-22(15-40)38-39-29(41)31(33,34)35/h5-10,13-14,25,29,39H,11-12,15H2,1-4H3,(H,42,43)
InChIKeyNWYSGPSOIYOTPH-UHFFFAOYSA-N
MW659.13 g/mol
LogP6.86
Rot. Bonds6

About 2-[7-(4-chlorophenyl)-5-methyl-2-[2-[3-(trifluoromethyl)-3,5,6,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[7-(4-chlorophenyl)-5-methyl-2-[2-[3-(trifluoromethyl)-3,5,6,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 123398685) has the molecular formula C31H30ClF3N6O3S and a molecular weight of 659.13 g/mol. Its IUPAC name is 2-[7-(4-chlorophenyl)-5-methyl-2-[2-[3-(trifluoromethyl)-3,5,6,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[7-(4-chlorophenyl)-5-methyl-2-[2-[3-(trifluoromethyl)-3,5,6,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID123398685
Molecular FormulaC31H30ClF3N6O3S
Molecular Weight659.13 g/mol
Exact Mass658.17
IUPAC Name2-[7-(4-chlorophenyl)-5-methyl-2-[2-[3-(trifluoromethyl)-3,5,6,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(-c3ccnc(N4CCN5C(=NNC5C(F)(F)F)C4)c3)sc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C31H30ClF3N6O3S/c1-16-13-20-26(24(17-5-7-19(32)8-6-17)23(16)25(28(42)43)44-30(2,3)4)45-27(37-20)18-9-10-36-21(14-18)40-11-12-41-22(15-40)38-39-29(41)31(33,34)35/h5-10,13-14,25,29,39H,11-12,15H2,1-4H3,(H,42,43)
InChIKeyNWYSGPSOIYOTPH-UHFFFAOYSA-N
XLogP6.86
TPSA103.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.13
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[7-(4-chlorophenyl)-5-methyl-2-[2-[3-(trifluoromethyl)-3,5,6,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Related Compounds

(2S)-2-[7-(4-chlorophenyl)-2-[2-[2-(difluoromethyl)indazol-5-yl]pyridin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 72195709
(S)-2-tert-butoxy-2-(7-(4-chlorophenyl)-5-methyl-2-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)benzo[d]thiazol-6-yl)acetic acid
CID 72196115
(S)-2-tert-butoxy-2-(7-(4-chlorophenyl)-5-methyl-2-(2-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)pyridin-4-yl)benzo[d]thiazol-6-yl)acetic acid
CID 86700244
(S)-ethyl 2-tert-butoxy-2-(7-(4-chlorophenyl)-5-methyl-2-(2-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)pyridin-4-yl)benzo[d]thiazol-6-yl)acetate
CID 86700245
(S)-ethyl 2-(tert-butoxy)-2-(2-(2-chloro-5-fluoropyridin-4-yl)-7-(4-chlorophenyl)-5-methylbenzo[d]thiazol-6-yl)acetate
CID 86700343
(S)-ethyl 2-(tert-butoxy)-2-(2-(2-chloro-5-(difluoromethyl)pyridin-4-yl)-7-(4-chlorophenyl)-5-methylbenzo[d]thiazol-6-yl)acetate
CID 86700347
(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-[4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazin-1-yl]pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 89859811
(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]piperazin-1-yl]pyrimidin-4-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 89859812
2-[7-(4-Chlorophenyl)-2-[2-[1-(difluoromethyl)indazol-5-yl]-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 89860096
(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazin-1-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 89860178
(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[4-[(2S)-1,1,1-trifluoropropan-2-yl]piperazin-1-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 89860179
2-[2-(2-Chloro-5-fluoro-4-pyridinyl)-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 89860233

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-chlorophenyl)-5-methyl-2-[2-[3-(trifluoromethyl)-3,5,6,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[7-(4-chlorophenyl)-5-methyl-2-[2-[3-(trifluoromethyl)-3,5,6,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 123398685) is 2-[7-(4-chlorophenyl)-5-methyl-2-[2-[3-(trifluoromethyl)-3,5,6,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[7-(4-chlorophenyl)-5-methyl-2-[2-[3-(trifluoromethyl)-3,5,6,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[7-(4-chlorophenyl)-5-methyl-2-[2-[3-(trifluoromethyl)-3,5,6,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(-c3ccnc(N4CCN5C(=NNC5C(F)(F)F)C4)c3)sc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[7-(4-chlorophenyl)-5-methyl-2-[2-[3-(trifluoromethyl)-3,5,6,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is NWYSGPSOIYOTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClF3N6O3S/c1-16-13-20-26(24(17-5-7-19(32)8-6-17)23(16)25(28(42)43)44-30(2,3)4)45-27(37-20)18-9-10-36-21(14-18)40-11-12-41-22(15-40)38-39-29(41)31(33,34)35/h5-10,13-14,25,29,39H,11-12,15H2,1-4H3,(H,42,43).
What are the key properties of 2-[7-(4-chlorophenyl)-5-methyl-2-[2-[3-(trifluoromethyl)-3,5,6,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[7-(4-chlorophenyl)-5-methyl-2-[2-[3-(trifluoromethyl)-3,5,6,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 659.13 g/mol, XLogP of 6.86, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4-chlorophenyl)-5-methyl-2-[2-[3-(trifluoromethyl)-3,5,6,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 123398685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).