2-[(3S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid

C26H24Cl2F3N3O4 — CID 146493745

IUPAC2-[(3S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid
SMILESCc1cc(C(F)(F)F)nc2c1cc(C(=O)c1c(Cl)ccc(C(=O)N3CCC(CC(=O)O)[C@H](C)C3)c1Cl)n2C
InChIInChI=1S/C26H24Cl2F3N3O4/c1-12-8-19(26(29,30)31)32-24-16(12)10-18(33(24)3)23(37)21-17(27)5-4-15(22(21)28)25(38)34-7-6-14(9-20(35)36)13(2)11-34/h4-5,8,10,13-14H,6-7,9,11H2,1-3H3,(H,35,36)/t13-,14?/m1/s1
InChIKeyMYBRBMDHVWNSJC-KWCCSABGSA-N
MW570.40 g/mol
LogP6.01
Rot. Bonds5

About 2-[(3S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid

2-[(3S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid (PubChem CID 146493745) has the molecular formula C26H24Cl2F3N3O4 and a molecular weight of 570.40 g/mol. Its IUPAC name is 2-[(3S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid
PubChem CID146493745
Molecular FormulaC26H24Cl2F3N3O4
Molecular Weight570.40 g/mol
Exact Mass569.11
IUPAC Name2-[(3S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid
SMILESCc1cc(C(F)(F)F)nc2c1cc(C(=O)c1c(Cl)ccc(C(=O)N3CCC(CC(=O)O)[C@H](C)C3)c1Cl)n2C
InChIInChI=1S/C26H24Cl2F3N3O4/c1-12-8-19(26(29,30)31)32-24-16(12)10-18(33(24)3)23(37)21-17(27)5-4-15(22(21)28)25(38)34-7-6-14(9-20(35)36)13(2)11-34/h4-5,8,10,13-14H,6-7,9,11H2,1-3H3,(H,35,36)/t13-,14?/m1/s1
InChIKeyMYBRBMDHVWNSJC-KWCCSABGSA-N
XLogP6.01
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.40
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid (CID 146493745) is 2-[(3S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid is Cc1cc(C(F)(F)F)nc2c1cc(C(=O)c1c(Cl)ccc(C(=O)N3CCC(CC(=O)O)[C@H](C)C3)c1Cl)n2C.
What is the InChIKey of 2-[(3S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid?
The InChIKey is MYBRBMDHVWNSJC-KWCCSABGSA-N. The full InChI is InChI=1S/C26H24Cl2F3N3O4/c1-12-8-19(26(29,30)31)32-24-16(12)10-18(33(24)3)23(37)21-17(27)5-4-15(22(21)28)25(38)34-7-6-14(9-20(35)36)13(2)11-34/h4-5,8,10,13-14H,6-7,9,11H2,1-3H3,(H,35,36)/t13-,14?/m1/s1.
What are the key properties of 2-[(3S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid?
2-[(3S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid has a molecular weight of 570.40 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[2,4-dichloro-3-[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carbonyl]benzoyl]-3-methylpiperidin-4-yl]acetic acid is sourced from PubChem (CID 146493745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).