2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C34H35ClN4O3S — CID 123543336

IUPAC2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(-c3cnc4c(c3)c(C3=CCN(C)CC3)cn4C)sc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C34H35ClN4O3S/c1-19-15-26-30(28(21-7-9-23(35)10-8-21)27(19)29(33(40)41)42-34(2,3)4)43-32(37-26)22-16-24-25(18-39(6)31(24)36-17-22)20-11-13-38(5)14-12-20/h7-11,15-18,29H,12-14H2,1-6H3,(H,40,41)
InChIKeyQVUDVZQNHIQYTF-UHFFFAOYSA-N
MW615.20 g/mol
LogP8.14
Rot. Bonds6

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

2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 123543336) has the molecular formula C34H35ClN4O3S and a molecular weight of 615.20 g/mol. Its IUPAC name is 2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID123543336
Molecular FormulaC34H35ClN4O3S
Molecular Weight615.20 g/mol
Exact Mass614.21
IUPAC Name2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(-c3cnc4c(c3)c(C3=CCN(C)CC3)cn4C)sc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C34H35ClN4O3S/c1-19-15-26-30(28(21-7-9-23(35)10-8-21)27(19)29(33(40)41)42-34(2,3)4)43-32(37-26)22-16-24-25(18-39(6)31(24)36-17-22)20-11-13-38(5)14-12-20/h7-11,15-18,29H,12-14H2,1-6H3,(H,40,41)
InChIKeyQVUDVZQNHIQYTF-UHFFFAOYSA-N
XLogP8.14
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.20
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 123543336) is 2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-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-[1-methyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(-c3cnc4c(c3)c(C3=CCN(C)CC3)cn4C)sc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is QVUDVZQNHIQYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35ClN4O3S/c1-19-15-26-30(28(21-7-9-23(35)10-8-21)27(19)29(33(40)41)42-34(2,3)4)43-32(37-26)22-16-24-25(18-39(6)31(24)36-17-22)20-11-13-38(5)14-12-20/h7-11,15-18,29H,12-14H2,1-6H3,(H,40,41).
What are the key properties of 2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 615.20 g/mol, XLogP of 8.14, 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)-5-methyl-2-[1-methyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 123543336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).