[1-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methanol

C17H15ClF4N4O — CID 167426706

IUPAC[1-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methanol
SMILESOCC1(F)CCN(c2cc(Cl)ncc2C#Cc2cnn(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H15ClF4N4O/c18-15-7-14(25-5-3-16(19,11-27)4-6-25)13(9-23-15)2-1-12-8-24-26(10-12)17(20,21)22/h7-10,27H,3-6,11H2
InChIKeyBFOBEMSMOYPNRO-UHFFFAOYSA-N
MW402.78 g/mol
LogP3.11
Rot. Bonds2

About [1-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methanol

[1-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methanol (PubChem CID 167426706) has the molecular formula C17H15ClF4N4O and a molecular weight of 402.78 g/mol. Its IUPAC name is [1-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methanol
PubChem CID167426706
Molecular FormulaC17H15ClF4N4O
Molecular Weight402.78 g/mol
Exact Mass402.09
IUPAC Name[1-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methanol
SMILESOCC1(F)CCN(c2cc(Cl)ncc2C#Cc2cnn(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H15ClF4N4O/c18-15-7-14(25-5-3-16(19,11-27)4-6-25)13(9-23-15)2-1-12-8-24-26(10-12)17(20,21)22/h7-10,27H,3-6,11H2
InChIKeyBFOBEMSMOYPNRO-UHFFFAOYSA-N
XLogP3.11
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.78
LogP ≤ 53.11
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 [1-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methanol?
The IUPAC name of [1-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methanol (CID 167426706) is [1-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methanol.
What is the SMILES notation for [1-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methanol?
The canonical SMILES for [1-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methanol is OCC1(F)CCN(c2cc(Cl)ncc2C#Cc2cnn(C(F)(F)F)c2)CC1.
What is the InChIKey of [1-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methanol?
The InChIKey is BFOBEMSMOYPNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF4N4O/c18-15-7-14(25-5-3-16(19,11-27)4-6-25)13(9-23-15)2-1-12-8-24-26(10-12)17(20,21)22/h7-10,27H,3-6,11H2.
What are the key properties of [1-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methanol?
[1-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methanol has a molecular weight of 402.78 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methanol is sourced from PubChem (CID 167426706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).