4-[[2-chloro-5-[2-[(2S,3S)-2-methyloxolan-3-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol

C18H23ClN2O2 — CID 167427081

IUPAC4-[[2-chloro-5-[2-[(2S,3S)-2-methyloxolan-3-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol
SMILESC[C@@H]1OCC[C@H]1C#Cc1cnc(Cl)cc1NC1CCC(O)CC1
InChIInChI=1S/C18H23ClN2O2/c1-12-13(8-9-23-12)2-3-14-11-20-18(19)10-17(14)21-15-4-6-16(22)7-5-15/h10-13,15-16,22H,4-9H2,1H3,(H,20,21)/t12-,13+,15?,16?/m0/s1
InChIKeyGXUPDYPUPMUZIJ-LOCSVTFISA-N
MW334.85 g/mol
LogP3.23
Rot. Bonds2

About 4-[[2-chloro-5-[2-[(2S,3S)-2-methyloxolan-3-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol

4-[[2-chloro-5-[2-[(2S,3S)-2-methyloxolan-3-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol (PubChem CID 167427081) has the molecular formula C18H23ClN2O2 and a molecular weight of 334.85 g/mol. Its IUPAC name is 4-[[2-chloro-5-[2-[(2S,3S)-2-methyloxolan-3-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[2-chloro-5-[2-[(2S,3S)-2-methyloxolan-3-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol
PubChem CID167427081
Molecular FormulaC18H23ClN2O2
Molecular Weight334.85 g/mol
Exact Mass334.14
IUPAC Name4-[[2-chloro-5-[2-[(2S,3S)-2-methyloxolan-3-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol
SMILESC[C@@H]1OCC[C@H]1C#Cc1cnc(Cl)cc1NC1CCC(O)CC1
InChIInChI=1S/C18H23ClN2O2/c1-12-13(8-9-23-12)2-3-14-11-20-18(19)10-17(14)21-15-4-6-16(22)7-5-15/h10-13,15-16,22H,4-9H2,1H3,(H,20,21)/t12-,13+,15?,16?/m0/s1
InChIKeyGXUPDYPUPMUZIJ-LOCSVTFISA-N
XLogP3.23
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-[[2-chloro-5-[2-[(2S,3S)-2-methyloxolan-3-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[2-chloro-5-[2-[(2S,3S)-2-methyloxolan-3-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol (CID 167427081) is 4-[[2-chloro-5-[2-[(2S,3S)-2-methyloxolan-3-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[2-chloro-5-[2-[(2S,3S)-2-methyloxolan-3-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[2-chloro-5-[2-[(2S,3S)-2-methyloxolan-3-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol is C[C@@H]1OCC[C@H]1C#Cc1cnc(Cl)cc1NC1CCC(O)CC1.
What is the InChIKey of 4-[[2-chloro-5-[2-[(2S,3S)-2-methyloxolan-3-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol?
The InChIKey is GXUPDYPUPMUZIJ-LOCSVTFISA-N. The full InChI is InChI=1S/C18H23ClN2O2/c1-12-13(8-9-23-12)2-3-14-11-20-18(19)10-17(14)21-15-4-6-16(22)7-5-15/h10-13,15-16,22H,4-9H2,1H3,(H,20,21)/t12-,13+,15?,16?/m0/s1.
What are the key properties of 4-[[2-chloro-5-[2-[(2S,3S)-2-methyloxolan-3-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol?
4-[[2-chloro-5-[2-[(2S,3S)-2-methyloxolan-3-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol has a molecular weight of 334.85 g/mol, XLogP of 3.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-5-[2-[(2S,3S)-2-methyloxolan-3-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol is sourced from PubChem (CID 167427081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).