[8-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]methanol

C19H18ClF3N4O — CID 167426602

IUPAC[8-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]methanol
SMILESOCC1CC2CCC(C1)N2c1cc(Cl)ncc1C#Cc1cnn(C(F)(F)F)c1
InChIInChI=1S/C19H18ClF3N4O/c20-18-7-17(27-15-3-4-16(27)6-13(5-15)11-28)14(9-24-18)2-1-12-8-25-26(10-12)19(21,22)23/h7-10,13,15-16,28H,3-6,11H2
InChIKeyJGNSNNYFDRBDSL-UHFFFAOYSA-N
MW410.83 g/mol
LogP3.55
Rot. Bonds2

About [8-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]methanol

[8-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]methanol (PubChem CID 167426602) has the molecular formula C19H18ClF3N4O and a molecular weight of 410.83 g/mol. Its IUPAC name is [8-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]methanol.

Molecular Properties

Compound Name[8-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]methanol
PubChem CID167426602
Molecular FormulaC19H18ClF3N4O
Molecular Weight410.83 g/mol
Exact Mass410.11
IUPAC Name[8-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]methanol
SMILESOCC1CC2CCC(C1)N2c1cc(Cl)ncc1C#Cc1cnn(C(F)(F)F)c1
InChIInChI=1S/C19H18ClF3N4O/c20-18-7-17(27-15-3-4-16(27)6-13(5-15)11-28)14(9-24-18)2-1-12-8-25-26(10-12)19(21,22)23/h7-10,13,15-16,28H,3-6,11H2
InChIKeyJGNSNNYFDRBDSL-UHFFFAOYSA-N
XLogP3.55
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.83
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [8-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]methanol?
The IUPAC name of [8-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]methanol (CID 167426602) is [8-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]methanol.
What is the SMILES notation for [8-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]methanol?
The canonical SMILES for [8-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]methanol is OCC1CC2CCC(C1)N2c1cc(Cl)ncc1C#Cc1cnn(C(F)(F)F)c1.
What is the InChIKey of [8-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]methanol?
The InChIKey is JGNSNNYFDRBDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N4O/c20-18-7-17(27-15-3-4-16(27)6-13(5-15)11-28)14(9-24-18)2-1-12-8-25-26(10-12)19(21,22)23/h7-10,13,15-16,28H,3-6,11H2.
What are the key properties of [8-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]methanol?
[8-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]methanol has a molecular weight of 410.83 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]methanol is sourced from PubChem (CID 167426602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).