4-[(4-propan-2-ylphenyl)sulfonyl-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoic acid

C25H21F3N2O4S — CID 90004283

IUPAC4-[(4-propan-2-ylphenyl)sulfonyl-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoic acid
SMILESCC(C)c1ccc(S(=O)(=O)C(c2ccc(C(=O)O)cc2)c2cc3cc(C(F)(F)F)cnc3[nH]2)cc1
InChIInChI=1S/C25H21F3N2O4S/c1-14(2)15-7-9-20(10-8-15)35(33,34)22(16-3-5-17(6-4-16)24(31)32)21-12-18-11-19(25(26,27)28)13-29-23(18)30-21/h3-14,22H,1-2H3,(H,29,30)(H,31,32)
InChIKeyRMPAXOHCAUBHAY-UHFFFAOYSA-N
MW502.51 g/mol
LogP5.97
Rot. Bonds6

About 4-[(4-propan-2-ylphenyl)sulfonyl-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoic acid

4-[(4-propan-2-ylphenyl)sulfonyl-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoic acid (PubChem CID 90004283) has the molecular formula C25H21F3N2O4S and a molecular weight of 502.51 g/mol. Its IUPAC name is 4-[(4-propan-2-ylphenyl)sulfonyl-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-propan-2-ylphenyl)sulfonyl-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoic acid
PubChem CID90004283
Molecular FormulaC25H21F3N2O4S
Molecular Weight502.51 g/mol
Exact Mass502.12
IUPAC Name4-[(4-propan-2-ylphenyl)sulfonyl-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoic acid
SMILESCC(C)c1ccc(S(=O)(=O)C(c2ccc(C(=O)O)cc2)c2cc3cc(C(F)(F)F)cnc3[nH]2)cc1
InChIInChI=1S/C25H21F3N2O4S/c1-14(2)15-7-9-20(10-8-15)35(33,34)22(16-3-5-17(6-4-16)24(31)32)21-12-18-11-19(25(26,27)28)13-29-23(18)30-21/h3-14,22H,1-2H3,(H,29,30)(H,31,32)
InChIKeyRMPAXOHCAUBHAY-UHFFFAOYSA-N
XLogP5.97
TPSA100.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.51
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-propan-2-ylphenyl)sulfonyl-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[(4-propan-2-ylphenyl)sulfonyl-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoic acid (CID 90004283) is 4-[(4-propan-2-ylphenyl)sulfonyl-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[(4-propan-2-ylphenyl)sulfonyl-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[(4-propan-2-ylphenyl)sulfonyl-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoic acid is CC(C)c1ccc(S(=O)(=O)C(c2ccc(C(=O)O)cc2)c2cc3cc(C(F)(F)F)cnc3[nH]2)cc1.
What is the InChIKey of 4-[(4-propan-2-ylphenyl)sulfonyl-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoic acid?
The InChIKey is RMPAXOHCAUBHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O4S/c1-14(2)15-7-9-20(10-8-15)35(33,34)22(16-3-5-17(6-4-16)24(31)32)21-12-18-11-19(25(26,27)28)13-29-23(18)30-21/h3-14,22H,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 4-[(4-propan-2-ylphenyl)sulfonyl-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoic acid?
4-[(4-propan-2-ylphenyl)sulfonyl-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoic acid has a molecular weight of 502.51 g/mol, XLogP of 5.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-propan-2-ylphenyl)sulfonyl-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoic acid is sourced from PubChem (CID 90004283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).