2-[7-(4-chlorophenyl)-2-[2-(5-fluoro-1-methylpyrrolo[2,3-b]pyridin-3-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C33H28ClFN4O3S — CID 123693190

IUPAC2-[7-(4-chlorophenyl)-2-[2-(5-fluoro-1-methylpyrrolo[2,3-b]pyridin-3-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(-c3ccnc(-c4cn(C)c5ncc(F)cc45)c3)sc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C33H28ClFN4O3S/c1-17-12-25-29(27(18-6-8-20(34)9-7-18)26(17)28(32(40)41)42-33(2,3)4)43-31(38-25)19-10-11-36-24(13-19)23-16-39(5)30-22(23)14-21(35)15-37-30/h6-16,28H,1-5H3,(H,40,41)
InChIKeyQIVXBFYSXRHZNV-UHFFFAOYSA-N
MW615.13 g/mol
LogP8.62
Rot. Bonds6

About 2-[7-(4-chlorophenyl)-2-[2-(5-fluoro-1-methylpyrrolo[2,3-b]pyridin-3-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[7-(4-chlorophenyl)-2-[2-(5-fluoro-1-methylpyrrolo[2,3-b]pyridin-3-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 123693190) has the molecular formula C33H28ClFN4O3S and a molecular weight of 615.13 g/mol. Its IUPAC name is 2-[7-(4-chlorophenyl)-2-[2-(5-fluoro-1-methylpyrrolo[2,3-b]pyridin-3-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[7-(4-chlorophenyl)-2-[2-(5-fluoro-1-methylpyrrolo[2,3-b]pyridin-3-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID123693190
Molecular FormulaC33H28ClFN4O3S
Molecular Weight615.13 g/mol
Exact Mass614.16
IUPAC Name2-[7-(4-chlorophenyl)-2-[2-(5-fluoro-1-methylpyrrolo[2,3-b]pyridin-3-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(-c3ccnc(-c4cn(C)c5ncc(F)cc45)c3)sc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C33H28ClFN4O3S/c1-17-12-25-29(27(18-6-8-20(34)9-7-18)26(17)28(32(40)41)42-33(2,3)4)43-31(38-25)19-10-11-36-24(13-19)23-16-39(5)30-22(23)14-21(35)15-37-30/h6-16,28H,1-5H3,(H,40,41)
InChIKeyQIVXBFYSXRHZNV-UHFFFAOYSA-N
XLogP8.62
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.13
LogP ≤ 58.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[4-(1,3-benzothiazol-6-yl)-1-[(3,4-difluorophenyl)methyl]-6-methyl-pyrrolo[2,3-b]pyridin-5-yl]-2-tert-butoxy-acetic acid
CID 71209342
(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
2-[4-(1,3-Benzothiazol-6-yl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 78036914
(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)-2-tert-butoxy-2-(7-(4-chlorophenyl)-2-(2-(3-fluoro-1-methyl-1H-indazol-6-yl)pyridin-4-yl)-5-methylbenzo[d]thiazol-6-yl)acetic acid
CID 86700252
(S)-ethyl 2-(tert-butoxy)-2-(7-(4-chlorophenyl)-2-(5-fluoro-2-(1-methyl-1H-indazol-5-yl)pyridin-4-yl)-5-methylbenzo[d]thiazol-6-yl)acetate
CID 86700342
(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

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-chlorophenyl)-2-[2-(5-fluoro-1-methylpyrrolo[2,3-b]pyridin-3-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[7-(4-chlorophenyl)-2-[2-(5-fluoro-1-methylpyrrolo[2,3-b]pyridin-3-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 123693190) is 2-[7-(4-chlorophenyl)-2-[2-(5-fluoro-1-methylpyrrolo[2,3-b]pyridin-3-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[7-(4-chlorophenyl)-2-[2-(5-fluoro-1-methylpyrrolo[2,3-b]pyridin-3-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[7-(4-chlorophenyl)-2-[2-(5-fluoro-1-methylpyrrolo[2,3-b]pyridin-3-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(-c3ccnc(-c4cn(C)c5ncc(F)cc45)c3)sc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[7-(4-chlorophenyl)-2-[2-(5-fluoro-1-methylpyrrolo[2,3-b]pyridin-3-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is QIVXBFYSXRHZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28ClFN4O3S/c1-17-12-25-29(27(18-6-8-20(34)9-7-18)26(17)28(32(40)41)42-33(2,3)4)43-31(38-25)19-10-11-36-24(13-19)23-16-39(5)30-22(23)14-21(35)15-37-30/h6-16,28H,1-5H3,(H,40,41).
What are the key properties of 2-[7-(4-chlorophenyl)-2-[2-(5-fluoro-1-methylpyrrolo[2,3-b]pyridin-3-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[7-(4-chlorophenyl)-2-[2-(5-fluoro-1-methylpyrrolo[2,3-b]pyridin-3-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 615.13 g/mol, XLogP of 8.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4-chlorophenyl)-2-[2-(5-fluoro-1-methylpyrrolo[2,3-b]pyridin-3-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 123693190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).