[1-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfonyl]-4-(trifluoromethyl)piperidin-4-yl]methanol

C14H15ClF3N3O3S — CID 166255338

IUPAC[1-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfonyl]-4-(trifluoromethyl)piperidin-4-yl]methanol
SMILESO=S(=O)(c1c[nH]c2nccc(Cl)c12)N1CCC(CO)(C(F)(F)F)CC1
InChIInChI=1S/C14H15ClF3N3O3S/c15-9-1-4-19-12-11(9)10(7-20-12)25(23,24)21-5-2-13(8-22,3-6-21)14(16,17)18/h1,4,7,22H,2-3,5-6,8H2,(H,19,20)
InChIKeyBNGWJJRPSNHRNX-UHFFFAOYSA-N
MW397.81 g/mol
LogP2.54
Rot. Bonds3

About [1-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfonyl]-4-(trifluoromethyl)piperidin-4-yl]methanol

[1-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfonyl]-4-(trifluoromethyl)piperidin-4-yl]methanol (PubChem CID 166255338) has the molecular formula C14H15ClF3N3O3S and a molecular weight of 397.81 g/mol. Its IUPAC name is [1-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfonyl]-4-(trifluoromethyl)piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfonyl]-4-(trifluoromethyl)piperidin-4-yl]methanol
PubChem CID166255338
Molecular FormulaC14H15ClF3N3O3S
Molecular Weight397.81 g/mol
Exact Mass397.05
IUPAC Name[1-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfonyl]-4-(trifluoromethyl)piperidin-4-yl]methanol
SMILESO=S(=O)(c1c[nH]c2nccc(Cl)c12)N1CCC(CO)(C(F)(F)F)CC1
InChIInChI=1S/C14H15ClF3N3O3S/c15-9-1-4-19-12-11(9)10(7-20-12)25(23,24)21-5-2-13(8-22,3-6-21)14(16,17)18/h1,4,7,22H,2-3,5-6,8H2,(H,19,20)
InChIKeyBNGWJJRPSNHRNX-UHFFFAOYSA-N
XLogP2.54
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.81
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfonyl]-4-(trifluoromethyl)piperidin-4-yl]methanol?
The IUPAC name of [1-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfonyl]-4-(trifluoromethyl)piperidin-4-yl]methanol (CID 166255338) is [1-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfonyl]-4-(trifluoromethyl)piperidin-4-yl]methanol.
What is the SMILES notation for [1-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfonyl]-4-(trifluoromethyl)piperidin-4-yl]methanol?
The canonical SMILES for [1-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfonyl]-4-(trifluoromethyl)piperidin-4-yl]methanol is O=S(=O)(c1c[nH]c2nccc(Cl)c12)N1CCC(CO)(C(F)(F)F)CC1.
What is the InChIKey of [1-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfonyl]-4-(trifluoromethyl)piperidin-4-yl]methanol?
The InChIKey is BNGWJJRPSNHRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF3N3O3S/c15-9-1-4-19-12-11(9)10(7-20-12)25(23,24)21-5-2-13(8-22,3-6-21)14(16,17)18/h1,4,7,22H,2-3,5-6,8H2,(H,19,20).
What are the key properties of [1-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfonyl]-4-(trifluoromethyl)piperidin-4-yl]methanol?
[1-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfonyl]-4-(trifluoromethyl)piperidin-4-yl]methanol has a molecular weight of 397.81 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfonyl]-4-(trifluoromethyl)piperidin-4-yl]methanol is sourced from PubChem (CID 166255338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).