(6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone

C20H17F4N3O — CID 118872297

IUPAC(6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
SMILESO=C(c1cc2ncc(F)cc2[nH]1)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C20H17F4N3O/c21-13-9-17-16(25-11-13)10-18(26-17)19(28)27-7-5-12(6-8-27)14-3-1-2-4-15(14)20(22,23)24/h1-4,9-12,26H,5-8H2
InChIKeyJMTXCXZSIXCMJK-UHFFFAOYSA-N
MW391.37 g/mol
LogP4.74
Rot. Bonds2

About (6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone

(6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (PubChem CID 118872297) has the molecular formula C20H17F4N3O and a molecular weight of 391.37 g/mol. Its IUPAC name is (6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
PubChem CID118872297
Molecular FormulaC20H17F4N3O
Molecular Weight391.37 g/mol
Exact Mass391.13
IUPAC Name(6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
SMILESO=C(c1cc2ncc(F)cc2[nH]1)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C20H17F4N3O/c21-13-9-17-16(25-11-13)10-18(26-17)19(28)27-7-5-12(6-8-27)14-3-1-2-4-15(14)20(22,23)24/h1-4,9-12,26H,5-8H2
InChIKeyJMTXCXZSIXCMJK-UHFFFAOYSA-N
XLogP4.74
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.37
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The IUPAC name of (6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (CID 118872297) is (6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.
What is the SMILES notation for (6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The canonical SMILES for (6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is O=C(c1cc2ncc(F)cc2[nH]1)N1CCC(c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of (6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The InChIKey is JMTXCXZSIXCMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N3O/c21-13-9-17-16(25-11-13)10-18(26-17)19(28)27-7-5-12(6-8-27)14-3-1-2-4-15(14)20(22,23)24/h1-4,9-12,26H,5-8H2.
What are the key properties of (6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
(6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone has a molecular weight of 391.37 g/mol, XLogP of 4.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is sourced from PubChem (CID 118872297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).