2-[1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)pyrrolo[2,3-c]pyridin-1-yl]methyl]benzoyl]-2-methylpiperidin-4-yl]acetic acid

C26H26Cl2F3N3O3 — CID 146471891

IUPAC2-[1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)pyrrolo[2,3-c]pyridin-1-yl]methyl]benzoyl]-2-methylpiperidin-4-yl]acetic acid
SMILESCc1cn(Cc2c(Cl)ccc(C(=O)N3CCC(CC(=O)O)CC3C)c2Cl)c2c(C)nc(C(F)(F)F)cc12
InChIInChI=1S/C26H26Cl2F3N3O3/c1-13-11-33(24-15(3)32-21(10-18(13)24)26(29,30)31)12-19-20(27)5-4-17(23(19)28)25(37)34-7-6-16(8-14(34)2)9-22(35)36/h4-5,10-11,14,16H,6-9,12H2,1-3H3,(H,35,36)
InChIKeyJCVOOVAFWSGLJO-UHFFFAOYSA-N
MW556.41 g/mol
LogP6.74
Rot. Bonds5

About 2-[1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)pyrrolo[2,3-c]pyridin-1-yl]methyl]benzoyl]-2-methylpiperidin-4-yl]acetic acid

2-[1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)pyrrolo[2,3-c]pyridin-1-yl]methyl]benzoyl]-2-methylpiperidin-4-yl]acetic acid (PubChem CID 146471891) has the molecular formula C26H26Cl2F3N3O3 and a molecular weight of 556.41 g/mol. Its IUPAC name is 2-[1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)pyrrolo[2,3-c]pyridin-1-yl]methyl]benzoyl]-2-methylpiperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)pyrrolo[2,3-c]pyridin-1-yl]methyl]benzoyl]-2-methylpiperidin-4-yl]acetic acid
PubChem CID146471891
Molecular FormulaC26H26Cl2F3N3O3
Molecular Weight556.41 g/mol
Exact Mass555.13
IUPAC Name2-[1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)pyrrolo[2,3-c]pyridin-1-yl]methyl]benzoyl]-2-methylpiperidin-4-yl]acetic acid
SMILESCc1cn(Cc2c(Cl)ccc(C(=O)N3CCC(CC(=O)O)CC3C)c2Cl)c2c(C)nc(C(F)(F)F)cc12
InChIInChI=1S/C26H26Cl2F3N3O3/c1-13-11-33(24-15(3)32-21(10-18(13)24)26(29,30)31)12-19-20(27)5-4-17(23(19)28)25(37)34-7-6-16(8-14(34)2)9-22(35)36/h4-5,10-11,14,16H,6-9,12H2,1-3H3,(H,35,36)
InChIKeyJCVOOVAFWSGLJO-UHFFFAOYSA-N
XLogP6.74
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.41
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)pyrrolo[2,3-c]pyridin-1-yl]methyl]benzoyl]-2-methylpiperidin-4-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)pyrrolo[2,3-c]pyridin-1-yl]methyl]benzoyl]-2-methylpiperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)pyrrolo[2,3-c]pyridin-1-yl]methyl]benzoyl]-2-methylpiperidin-4-yl]acetic acid (CID 146471891) is 2-[1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)pyrrolo[2,3-c]pyridin-1-yl]methyl]benzoyl]-2-methylpiperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)pyrrolo[2,3-c]pyridin-1-yl]methyl]benzoyl]-2-methylpiperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)pyrrolo[2,3-c]pyridin-1-yl]methyl]benzoyl]-2-methylpiperidin-4-yl]acetic acid is Cc1cn(Cc2c(Cl)ccc(C(=O)N3CCC(CC(=O)O)CC3C)c2Cl)c2c(C)nc(C(F)(F)F)cc12.
What is the InChIKey of 2-[1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)pyrrolo[2,3-c]pyridin-1-yl]methyl]benzoyl]-2-methylpiperidin-4-yl]acetic acid?
The InChIKey is JCVOOVAFWSGLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2F3N3O3/c1-13-11-33(24-15(3)32-21(10-18(13)24)26(29,30)31)12-19-20(27)5-4-17(23(19)28)25(37)34-7-6-16(8-14(34)2)9-22(35)36/h4-5,10-11,14,16H,6-9,12H2,1-3H3,(H,35,36).
What are the key properties of 2-[1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)pyrrolo[2,3-c]pyridin-1-yl]methyl]benzoyl]-2-methylpiperidin-4-yl]acetic acid?
2-[1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)pyrrolo[2,3-c]pyridin-1-yl]methyl]benzoyl]-2-methylpiperidin-4-yl]acetic acid has a molecular weight of 556.41 g/mol, XLogP of 6.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethyl)pyrrolo[2,3-c]pyridin-1-yl]methyl]benzoyl]-2-methylpiperidin-4-yl]acetic acid is sourced from PubChem (CID 146471891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).