1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-[2-(sulfinatoamino)ethyl]benzimidazole

C26H22ClF3N5O3S- — CID 150835133

IUPAC1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-[2-(sulfinatoamino)ethyl]benzimidazole
SMILESCc1nc2c(CCNS(=O)[O-])cc(-c3cn(C)c(=O)c4[nH]ccc34)cc2n1Cc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C26H23ClF3N5O3S/c1-14-33-23-16(5-8-32-39(37)38)10-17(19-13-34(2)25(36)24-18(19)6-7-31-24)11-22(23)35(14)12-15-3-4-21(27)20(9-15)26(28,29)30/h3-4,6-7,9-11,13,31-32H,5,8,12H2,1-2H3,(H,37,38)/p-1
InChIKeyZLIRZWUWDZYFHA-UHFFFAOYSA-M
MW577.01 g/mol
LogP4.84
Rot. Bonds7

About 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-[2-(sulfinatoamino)ethyl]benzimidazole

1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-[2-(sulfinatoamino)ethyl]benzimidazole (PubChem CID 150835133) has the molecular formula C26H22ClF3N5O3S- and a molecular weight of 577.01 g/mol. Its IUPAC name is 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-[2-(sulfinatoamino)ethyl]benzimidazole.

Molecular Properties

Compound Name1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-[2-(sulfinatoamino)ethyl]benzimidazole
PubChem CID150835133
Molecular FormulaC26H22ClF3N5O3S-
Molecular Weight577.01 g/mol
Exact Mass576.11
IUPAC Name1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-[2-(sulfinatoamino)ethyl]benzimidazole
SMILESCc1nc2c(CCNS(=O)[O-])cc(-c3cn(C)c(=O)c4[nH]ccc34)cc2n1Cc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C26H23ClF3N5O3S/c1-14-33-23-16(5-8-32-39(37)38)10-17(19-13-34(2)25(36)24-18(19)6-7-31-24)11-22(23)35(14)12-15-3-4-21(27)20(9-15)26(28,29)30/h3-4,6-7,9-11,13,31-32H,5,8,12H2,1-2H3,(H,37,38)/p-1
InChIKeyZLIRZWUWDZYFHA-UHFFFAOYSA-M
XLogP4.84
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.01
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-[2-(sulfinatoamino)ethyl]benzimidazole?
The IUPAC name of 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-[2-(sulfinatoamino)ethyl]benzimidazole (CID 150835133) is 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-[2-(sulfinatoamino)ethyl]benzimidazole.
What is the SMILES notation for 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-[2-(sulfinatoamino)ethyl]benzimidazole?
The canonical SMILES for 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-[2-(sulfinatoamino)ethyl]benzimidazole is Cc1nc2c(CCNS(=O)[O-])cc(-c3cn(C)c(=O)c4[nH]ccc34)cc2n1Cc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-[2-(sulfinatoamino)ethyl]benzimidazole?
The InChIKey is ZLIRZWUWDZYFHA-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H23ClF3N5O3S/c1-14-33-23-16(5-8-32-39(37)38)10-17(19-13-34(2)25(36)24-18(19)6-7-31-24)11-22(23)35(14)12-15-3-4-21(27)20(9-15)26(28,29)30/h3-4,6-7,9-11,13,31-32H,5,8,12H2,1-2H3,(H,37,38)/p-1.
What are the key properties of 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-[2-(sulfinatoamino)ethyl]benzimidazole?
1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-[2-(sulfinatoamino)ethyl]benzimidazole has a molecular weight of 577.01 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-[2-(sulfinatoamino)ethyl]benzimidazole is sourced from PubChem (CID 150835133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).