N-[[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide

C22H23F3N4O3S — CID 90026311

IUPACN-[[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)C2CCN(CC(F)(F)F)CC2)cc1)c1cc2cnccc2[nH]1
InChIInChI=1S/C22H23F3N4O3S/c23-22(24,25)14-29-9-6-18(7-10-29)33(31,32)17-3-1-15(2-4-17)12-27-21(30)20-11-16-13-26-8-5-19(16)28-20/h1-5,8,11,13,18,28H,6-7,9-10,12,14H2,(H,27,30)
InChIKeyIKKDQEXSJAERIG-UHFFFAOYSA-N
MW480.51 g/mol
LogP3.29
Rot. Bonds6

About N-[[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide

N-[[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide (PubChem CID 90026311) has the molecular formula C22H23F3N4O3S and a molecular weight of 480.51 g/mol. Its IUPAC name is N-[[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
PubChem CID90026311
Molecular FormulaC22H23F3N4O3S
Molecular Weight480.51 g/mol
Exact Mass480.14
IUPAC NameN-[[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)C2CCN(CC(F)(F)F)CC2)cc1)c1cc2cnccc2[nH]1
InChIInChI=1S/C22H23F3N4O3S/c23-22(24,25)14-29-9-6-18(7-10-29)33(31,32)17-3-1-15(2-4-17)12-27-21(30)20-11-16-13-26-8-5-19(16)28-20/h1-5,8,11,13,18,28H,6-7,9-10,12,14H2,(H,27,30)
InChIKeyIKKDQEXSJAERIG-UHFFFAOYSA-N
XLogP3.29
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.51
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide?
The IUPAC name of N-[[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide (CID 90026311) is N-[[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide.
What is the SMILES notation for N-[[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide?
The canonical SMILES for N-[[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide is O=C(NCc1ccc(S(=O)(=O)C2CCN(CC(F)(F)F)CC2)cc1)c1cc2cnccc2[nH]1.
What is the InChIKey of N-[[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide?
The InChIKey is IKKDQEXSJAERIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O3S/c23-22(24,25)14-29-9-6-18(7-10-29)33(31,32)17-3-1-15(2-4-17)12-27-21(30)20-11-16-13-26-8-5-19(16)28-20/h1-5,8,11,13,18,28H,6-7,9-10,12,14H2,(H,27,30).
What are the key properties of N-[[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide?
N-[[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide has a molecular weight of 480.51 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide is sourced from PubChem (CID 90026311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).