3-[7-[3,5-dimethyl-1-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-oxa-3-azabicyclo[3.2.1]octane

C26H24F3N9O — CID 170053227

IUPAC3-[7-[3,5-dimethyl-1-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-oxa-3-azabicyclo[3.2.1]octane
SMILESCc1nn(-c2cncc(C(F)(F)F)c2)c(C)c1-c1cc(N2CC3CCC(C2)O3)nc2c(-c3ccn[nH]3)cnn12
InChIInChI=1S/C26H24F3N9O/c1-14-24(15(2)37(35-14)17-7-16(9-30-10-17)26(27,28)29)22-8-23(36-12-18-3-4-19(13-36)39-18)33-25-20(11-32-38(22)25)21-5-6-31-34-21/h5-11,18-19H,3-4,12-13H2,1-2H3,(H,31,34)
InChIKeyXGIRAFNETJTZQM-UHFFFAOYSA-N
MW535.53 g/mol
LogP4.37
Rot. Bonds4

About 3-[7-[3,5-dimethyl-1-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-oxa-3-azabicyclo[3.2.1]octane

3-[7-[3,5-dimethyl-1-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-oxa-3-azabicyclo[3.2.1]octane (PubChem CID 170053227) has the molecular formula C26H24F3N9O and a molecular weight of 535.53 g/mol. Its IUPAC name is 3-[7-[3,5-dimethyl-1-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-oxa-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-[7-[3,5-dimethyl-1-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-oxa-3-azabicyclo[3.2.1]octane
PubChem CID170053227
Molecular FormulaC26H24F3N9O
Molecular Weight535.53 g/mol
Exact Mass535.21
IUPAC Name3-[7-[3,5-dimethyl-1-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-oxa-3-azabicyclo[3.2.1]octane
SMILESCc1nn(-c2cncc(C(F)(F)F)c2)c(C)c1-c1cc(N2CC3CCC(C2)O3)nc2c(-c3ccn[nH]3)cnn12
InChIInChI=1S/C26H24F3N9O/c1-14-24(15(2)37(35-14)17-7-16(9-30-10-17)26(27,28)29)22-8-23(36-12-18-3-4-19(13-36)39-18)33-25-20(11-32-38(22)25)21-5-6-31-34-21/h5-11,18-19H,3-4,12-13H2,1-2H3,(H,31,34)
InChIKeyXGIRAFNETJTZQM-UHFFFAOYSA-N
XLogP4.37
TPSA102.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.53
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[7-[3,5-dimethyl-1-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-oxa-3-azabicyclo[3.2.1]octane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[3,5-dimethyl-1-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-oxa-3-azabicyclo[3.2.1]octane?
The IUPAC name of 3-[7-[3,5-dimethyl-1-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-oxa-3-azabicyclo[3.2.1]octane (CID 170053227) is 3-[7-[3,5-dimethyl-1-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-oxa-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-[7-[3,5-dimethyl-1-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-oxa-3-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-[7-[3,5-dimethyl-1-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-oxa-3-azabicyclo[3.2.1]octane is Cc1nn(-c2cncc(C(F)(F)F)c2)c(C)c1-c1cc(N2CC3CCC(C2)O3)nc2c(-c3ccn[nH]3)cnn12.
What is the InChIKey of 3-[7-[3,5-dimethyl-1-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-oxa-3-azabicyclo[3.2.1]octane?
The InChIKey is XGIRAFNETJTZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N9O/c1-14-24(15(2)37(35-14)17-7-16(9-30-10-17)26(27,28)29)22-8-23(36-12-18-3-4-19(13-36)39-18)33-25-20(11-32-38(22)25)21-5-6-31-34-21/h5-11,18-19H,3-4,12-13H2,1-2H3,(H,31,34).
What are the key properties of 3-[7-[3,5-dimethyl-1-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-oxa-3-azabicyclo[3.2.1]octane?
3-[7-[3,5-dimethyl-1-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-oxa-3-azabicyclo[3.2.1]octane has a molecular weight of 535.53 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[3,5-dimethyl-1-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-oxa-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 170053227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).