5-[1-(3,3-difluorocyclopentyl)-5-(oxolan-3-yl)pyrazol-3-yl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine

C20H19F5N4O — CID 78318438

IUPAC5-[1-(3,3-difluorocyclopentyl)-5-(oxolan-3-yl)pyrazol-3-yl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine
SMILESFC1(F)CCC(n2nc(-c3cnc4[nH]cc(C(F)(F)F)c4c3)cc2C2CCOC2)C1
InChIInChI=1S/C20H19F5N4O/c21-19(22)3-1-13(7-19)29-17(11-2-4-30-10-11)6-16(28-29)12-5-14-15(20(23,24)25)9-27-18(14)26-8-12/h5-6,8-9,11,13H,1-4,7,10H2,(H,26,27)
InChIKeyWGVSYVQCSFIVPV-UHFFFAOYSA-N
MW426.39 g/mol
LogP5.31
Rot. Bonds3

About 5-[1-(3,3-difluorocyclopentyl)-5-(oxolan-3-yl)pyrazol-3-yl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine

5-[1-(3,3-difluorocyclopentyl)-5-(oxolan-3-yl)pyrazol-3-yl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 78318438) has the molecular formula C20H19F5N4O and a molecular weight of 426.39 g/mol. Its IUPAC name is 5-[1-(3,3-difluorocyclopentyl)-5-(oxolan-3-yl)pyrazol-3-yl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-[1-(3,3-difluorocyclopentyl)-5-(oxolan-3-yl)pyrazol-3-yl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID78318438
Molecular FormulaC20H19F5N4O
Molecular Weight426.39 g/mol
Exact Mass426.15
IUPAC Name5-[1-(3,3-difluorocyclopentyl)-5-(oxolan-3-yl)pyrazol-3-yl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine
SMILESFC1(F)CCC(n2nc(-c3cnc4[nH]cc(C(F)(F)F)c4c3)cc2C2CCOC2)C1
InChIInChI=1S/C20H19F5N4O/c21-19(22)3-1-13(7-19)29-17(11-2-4-30-10-11)6-16(28-29)12-5-14-15(20(23,24)25)9-27-18(14)26-8-12/h5-6,8-9,11,13H,1-4,7,10H2,(H,26,27)
InChIKeyWGVSYVQCSFIVPV-UHFFFAOYSA-N
XLogP5.31
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.39
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(3,3-difluorocyclopentyl)-5-(oxolan-3-yl)pyrazol-3-yl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-[1-(3,3-difluorocyclopentyl)-5-(oxolan-3-yl)pyrazol-3-yl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine (CID 78318438) is 5-[1-(3,3-difluorocyclopentyl)-5-(oxolan-3-yl)pyrazol-3-yl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-[1-(3,3-difluorocyclopentyl)-5-(oxolan-3-yl)pyrazol-3-yl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-[1-(3,3-difluorocyclopentyl)-5-(oxolan-3-yl)pyrazol-3-yl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine is FC1(F)CCC(n2nc(-c3cnc4[nH]cc(C(F)(F)F)c4c3)cc2C2CCOC2)C1.
What is the InChIKey of 5-[1-(3,3-difluorocyclopentyl)-5-(oxolan-3-yl)pyrazol-3-yl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is WGVSYVQCSFIVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F5N4O/c21-19(22)3-1-13(7-19)29-17(11-2-4-30-10-11)6-16(28-29)12-5-14-15(20(23,24)25)9-27-18(14)26-8-12/h5-6,8-9,11,13H,1-4,7,10H2,(H,26,27).
What are the key properties of 5-[1-(3,3-difluorocyclopentyl)-5-(oxolan-3-yl)pyrazol-3-yl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine?
5-[1-(3,3-difluorocyclopentyl)-5-(oxolan-3-yl)pyrazol-3-yl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 426.39 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3,3-difluorocyclopentyl)-5-(oxolan-3-yl)pyrazol-3-yl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 78318438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).