5-(2-carboxyethyl)-3-[2,6-difluoro-3-[N-sulfinato-4-(trifluoromethyl)anilino]benzoyl]-1H-pyrrolo[2,3-b]pyridine

C24H15F5N3O5S- — CID 67089022

IUPAC5-(2-carboxyethyl)-3-[2,6-difluoro-3-[N-sulfinato-4-(trifluoromethyl)anilino]benzoyl]-1H-pyrrolo[2,3-b]pyridine
SMILESO=C(O)CCc1cnc2[nH]cc(C(=O)c3c(F)ccc(N(c4ccc(C(F)(F)F)cc4)S(=O)[O-])c3F)c2c1
InChIInChI=1S/C24H16F5N3O5S/c25-17-6-7-18(32(38(36)37)14-4-2-13(3-5-14)24(27,28)29)21(26)20(17)22(35)16-11-31-23-15(16)9-12(10-30-23)1-8-19(33)34/h2-7,9-11H,1,8H2,(H,30,31)(H,33,34)(H,36,37)/p-1
InChIKeyGAFKGOBEEJDPMI-UHFFFAOYSA-M
MW552.46 g/mol
LogP5.04
Rot. Bonds8

About 5-(2-carboxyethyl)-3-[2,6-difluoro-3-[N-sulfinato-4-(trifluoromethyl)anilino]benzoyl]-1H-pyrrolo[2,3-b]pyridine

5-(2-carboxyethyl)-3-[2,6-difluoro-3-[N-sulfinato-4-(trifluoromethyl)anilino]benzoyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 67089022) has the molecular formula C24H15F5N3O5S- and a molecular weight of 552.46 g/mol. Its IUPAC name is 5-(2-carboxyethyl)-3-[2,6-difluoro-3-[N-sulfinato-4-(trifluoromethyl)anilino]benzoyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-(2-carboxyethyl)-3-[2,6-difluoro-3-[N-sulfinato-4-(trifluoromethyl)anilino]benzoyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID67089022
Molecular FormulaC24H15F5N3O5S-
Molecular Weight552.46 g/mol
Exact Mass552.07
IUPAC Name5-(2-carboxyethyl)-3-[2,6-difluoro-3-[N-sulfinato-4-(trifluoromethyl)anilino]benzoyl]-1H-pyrrolo[2,3-b]pyridine
SMILESO=C(O)CCc1cnc2[nH]cc(C(=O)c3c(F)ccc(N(c4ccc(C(F)(F)F)cc4)S(=O)[O-])c3F)c2c1
InChIInChI=1S/C24H16F5N3O5S/c25-17-6-7-18(32(38(36)37)14-4-2-13(3-5-14)24(27,28)29)21(26)20(17)22(35)16-11-31-23-15(16)9-12(10-30-23)1-8-19(33)34/h2-7,9-11H,1,8H2,(H,30,31)(H,33,34)(H,36,37)/p-1
InChIKeyGAFKGOBEEJDPMI-UHFFFAOYSA-M
XLogP5.04
TPSA126.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.46
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-carboxyethyl)-3-[2,6-difluoro-3-[N-sulfinato-4-(trifluoromethyl)anilino]benzoyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-(2-carboxyethyl)-3-[2,6-difluoro-3-[N-sulfinato-4-(trifluoromethyl)anilino]benzoyl]-1H-pyrrolo[2,3-b]pyridine (CID 67089022) is 5-(2-carboxyethyl)-3-[2,6-difluoro-3-[N-sulfinato-4-(trifluoromethyl)anilino]benzoyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-(2-carboxyethyl)-3-[2,6-difluoro-3-[N-sulfinato-4-(trifluoromethyl)anilino]benzoyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-(2-carboxyethyl)-3-[2,6-difluoro-3-[N-sulfinato-4-(trifluoromethyl)anilino]benzoyl]-1H-pyrrolo[2,3-b]pyridine is O=C(O)CCc1cnc2[nH]cc(C(=O)c3c(F)ccc(N(c4ccc(C(F)(F)F)cc4)S(=O)[O-])c3F)c2c1.
What is the InChIKey of 5-(2-carboxyethyl)-3-[2,6-difluoro-3-[N-sulfinato-4-(trifluoromethyl)anilino]benzoyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is GAFKGOBEEJDPMI-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H16F5N3O5S/c25-17-6-7-18(32(38(36)37)14-4-2-13(3-5-14)24(27,28)29)21(26)20(17)22(35)16-11-31-23-15(16)9-12(10-30-23)1-8-19(33)34/h2-7,9-11H,1,8H2,(H,30,31)(H,33,34)(H,36,37)/p-1.
What are the key properties of 5-(2-carboxyethyl)-3-[2,6-difluoro-3-[N-sulfinato-4-(trifluoromethyl)anilino]benzoyl]-1H-pyrrolo[2,3-b]pyridine?
5-(2-carboxyethyl)-3-[2,6-difluoro-3-[N-sulfinato-4-(trifluoromethyl)anilino]benzoyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 552.46 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-carboxyethyl)-3-[2,6-difluoro-3-[N-sulfinato-4-(trifluoromethyl)anilino]benzoyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 67089022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).