(3S)-1-[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-3-methylpiperidin-3-ol

C18H20ClFN4O — CID 167426928

IUPAC(3S)-1-[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-3-methylpiperidin-3-ol
SMILESC[C@]1(O)CCCN(c2cc(Cl)ncc2C#Cc2cnn(CCF)c2)C1
InChIInChI=1S/C18H20ClFN4O/c1-18(25)5-2-7-23(13-18)16-9-17(19)21-11-15(16)4-3-14-10-22-24(12-14)8-6-20/h9-12,25H,2,5-8,13H2,1H3/t18-/m0/s1
InChIKeyKDDPLLIEQKFGQU-SFHVURJKSA-N
MW362.84 g/mol
LogP2.65
Rot. Bonds3

About (3S)-1-[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-3-methylpiperidin-3-ol

(3S)-1-[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-3-methylpiperidin-3-ol (PubChem CID 167426928) has the molecular formula C18H20ClFN4O and a molecular weight of 362.84 g/mol. Its IUPAC name is (3S)-1-[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-3-methylpiperidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-3-methylpiperidin-3-ol
PubChem CID167426928
Molecular FormulaC18H20ClFN4O
Molecular Weight362.84 g/mol
Exact Mass362.13
IUPAC Name(3S)-1-[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-3-methylpiperidin-3-ol
SMILESC[C@]1(O)CCCN(c2cc(Cl)ncc2C#Cc2cnn(CCF)c2)C1
InChIInChI=1S/C18H20ClFN4O/c1-18(25)5-2-7-23(13-18)16-9-17(19)21-11-15(16)4-3-14-10-22-24(12-14)8-6-20/h9-12,25H,2,5-8,13H2,1H3/t18-/m0/s1
InChIKeyKDDPLLIEQKFGQU-SFHVURJKSA-N
XLogP2.65
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 52.65
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'}

Analyze (3S)-1-[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-3-methylpiperidin-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-3-methylpiperidin-3-ol?
The IUPAC name of (3S)-1-[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-3-methylpiperidin-3-ol (CID 167426928) is (3S)-1-[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-3-methylpiperidin-3-ol.
What is the SMILES notation for (3S)-1-[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-3-methylpiperidin-3-ol?
The canonical SMILES for (3S)-1-[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-3-methylpiperidin-3-ol is C[C@]1(O)CCCN(c2cc(Cl)ncc2C#Cc2cnn(CCF)c2)C1.
What is the InChIKey of (3S)-1-[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-3-methylpiperidin-3-ol?
The InChIKey is KDDPLLIEQKFGQU-SFHVURJKSA-N. The full InChI is InChI=1S/C18H20ClFN4O/c1-18(25)5-2-7-23(13-18)16-9-17(19)21-11-15(16)4-3-14-10-22-24(12-14)8-6-20/h9-12,25H,2,5-8,13H2,1H3/t18-/m0/s1.
What are the key properties of (3S)-1-[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-3-methylpiperidin-3-ol?
(3S)-1-[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-3-methylpiperidin-3-ol has a molecular weight of 362.84 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-3-methylpiperidin-3-ol is sourced from PubChem (CID 167426928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).