N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide

C22H16F3N3O3S — CID 66610342

IUPACN-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cc2cnccc2[nH]1
InChIInChI=1S/C22H16F3N3O3S/c23-22(24,25)16-2-1-3-18(11-16)32(30,31)17-6-4-14(5-7-17)12-27-21(29)20-10-15-13-26-9-8-19(15)28-20/h1-11,13,28H,12H2,(H,27,29)
InChIKeyZLBUBPJKDMSFHM-UHFFFAOYSA-N
MW459.45 g/mol
LogP4.34
Rot. Bonds5

About N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide

N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide (PubChem CID 66610342) has the molecular formula C22H16F3N3O3S and a molecular weight of 459.45 g/mol. Its IUPAC name is N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
PubChem CID66610342
Molecular FormulaC22H16F3N3O3S
Molecular Weight459.45 g/mol
Exact Mass459.09
IUPAC NameN-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cc2cnccc2[nH]1
InChIInChI=1S/C22H16F3N3O3S/c23-22(24,25)16-2-1-3-18(11-16)32(30,31)17-6-4-14(5-7-17)12-27-21(29)20-10-15-13-26-9-8-19(15)28-20/h1-11,13,28H,12H2,(H,27,29)
InChIKeyZLBUBPJKDMSFHM-UHFFFAOYSA-N
XLogP4.34
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide?
The IUPAC name of N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide (CID 66610342) is N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide.
What is the SMILES notation for N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide?
The canonical SMILES for N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide is O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cc2cnccc2[nH]1.
What is the InChIKey of N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide?
The InChIKey is ZLBUBPJKDMSFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O3S/c23-22(24,25)16-2-1-3-18(11-16)32(30,31)17-6-4-14(5-7-17)12-27-21(29)20-10-15-13-26-9-8-19(15)28-20/h1-11,13,28H,12H2,(H,27,29).
What are the key properties of N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide?
N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide has a molecular weight of 459.45 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide is sourced from PubChem (CID 66610342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).