5-[1-methyl-5-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-3-yl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine

C20H22F3N5O — CID 78318924

IUPAC5-[1-methyl-5-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-3-yl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine
SMILESCn1nc(-c2cnc3[nH]cc(C(F)(F)F)c3c2)cc1C1CCN(C2COC2)CC1
InChIInChI=1S/C20H22F3N5O/c1-27-18(12-2-4-28(5-3-12)14-10-29-11-14)7-17(26-27)13-6-15-16(20(21,22)23)9-25-19(15)24-8-13/h6-9,12,14H,2-5,10-11H2,1H3,(H,24,25)
InChIKeyPQDWATPBJSVGQE-UHFFFAOYSA-N
MW405.42 g/mol
LogP3.56
Rot. Bonds3

About 5-[1-methyl-5-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-3-yl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine

5-[1-methyl-5-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-3-yl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 78318924) has the molecular formula C20H22F3N5O and a molecular weight of 405.42 g/mol. Its IUPAC name is 5-[1-methyl-5-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-3-yl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-[1-methyl-5-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-3-yl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID78318924
Molecular FormulaC20H22F3N5O
Molecular Weight405.42 g/mol
Exact Mass405.18
IUPAC Name5-[1-methyl-5-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-3-yl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine
SMILESCn1nc(-c2cnc3[nH]cc(C(F)(F)F)c3c2)cc1C1CCN(C2COC2)CC1
InChIInChI=1S/C20H22F3N5O/c1-27-18(12-2-4-28(5-3-12)14-10-29-11-14)7-17(26-27)13-6-15-16(20(21,22)23)9-25-19(15)24-8-13/h6-9,12,14H,2-5,10-11H2,1H3,(H,24,25)
InChIKeyPQDWATPBJSVGQE-UHFFFAOYSA-N
XLogP3.56
TPSA58.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-methyl-5-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-3-yl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-[1-methyl-5-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-3-yl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine (CID 78318924) is 5-[1-methyl-5-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-3-yl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-[1-methyl-5-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-3-yl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-[1-methyl-5-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-3-yl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine is Cn1nc(-c2cnc3[nH]cc(C(F)(F)F)c3c2)cc1C1CCN(C2COC2)CC1.
What is the InChIKey of 5-[1-methyl-5-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-3-yl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is PQDWATPBJSVGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O/c1-27-18(12-2-4-28(5-3-12)14-10-29-11-14)7-17(26-27)13-6-15-16(20(21,22)23)9-25-19(15)24-8-13/h6-9,12,14H,2-5,10-11H2,1H3,(H,24,25).
What are the key properties of 5-[1-methyl-5-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-3-yl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine?
5-[1-methyl-5-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-3-yl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 405.42 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-methyl-5-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-3-yl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 78318924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).