1-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]piperidin-4-amine

C19H19F3N4O2S — CID 46186703

IUPAC1-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]piperidin-4-amine
SMILESNC1CCN(c2cn(S(=O)(=O)c3cccc(C(F)(F)F)c3)c3cccnc23)CC1
InChIInChI=1S/C19H19F3N4O2S/c20-19(21,22)13-3-1-4-15(11-13)29(27,28)26-12-17(18-16(26)5-2-8-24-18)25-9-6-14(23)7-10-25/h1-5,8,11-12,14H,6-7,9-10,23H2
InChIKeyTVNAOKCSGLAKSN-UHFFFAOYSA-N
MW424.45 g/mol
LogP3.22
Rot. Bonds3

About 1-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]piperidin-4-amine

1-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]piperidin-4-amine (PubChem CID 46186703) has the molecular formula C19H19F3N4O2S and a molecular weight of 424.45 g/mol. Its IUPAC name is 1-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]piperidin-4-amine.

Molecular Properties

Compound Name1-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]piperidin-4-amine
PubChem CID46186703
Molecular FormulaC19H19F3N4O2S
Molecular Weight424.45 g/mol
Exact Mass424.12
IUPAC Name1-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]piperidin-4-amine
SMILESNC1CCN(c2cn(S(=O)(=O)c3cccc(C(F)(F)F)c3)c3cccnc23)CC1
InChIInChI=1S/C19H19F3N4O2S/c20-19(21,22)13-3-1-4-15(11-13)29(27,28)26-12-17(18-16(26)5-2-8-24-18)25-9-6-14(23)7-10-25/h1-5,8,11-12,14H,6-7,9-10,23H2
InChIKeyTVNAOKCSGLAKSN-UHFFFAOYSA-N
XLogP3.22
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]piperidin-4-amine?
The IUPAC name of 1-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]piperidin-4-amine (CID 46186703) is 1-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]piperidin-4-amine.
What is the SMILES notation for 1-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]piperidin-4-amine?
The canonical SMILES for 1-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]piperidin-4-amine is NC1CCN(c2cn(S(=O)(=O)c3cccc(C(F)(F)F)c3)c3cccnc23)CC1.
What is the InChIKey of 1-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]piperidin-4-amine?
The InChIKey is TVNAOKCSGLAKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O2S/c20-19(21,22)13-3-1-4-15(11-13)29(27,28)26-12-17(18-16(26)5-2-8-24-18)25-9-6-14(23)7-10-25/h1-5,8,11-12,14H,6-7,9-10,23H2.
What are the key properties of 1-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]piperidin-4-amine?
1-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]piperidin-4-amine has a molecular weight of 424.45 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]piperidin-4-amine is sourced from PubChem (CID 46186703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).