4-[[2-chloro-5-(5-fluoro-3-methoxy-2-pyridinyl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol

C18H21ClFN3O2 — CID 171572522

IUPAC4-[[2-chloro-5-(5-fluoro-3-methoxy-2-pyridinyl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
SMILESCOc1cc(F)cnc1-c1cnc(Cl)cc1NC1CCC(C)(O)CC1
InChIInChI=1S/C18H21ClFN3O2/c1-18(24)5-3-12(4-6-18)23-14-8-16(19)21-10-13(14)17-15(25-2)7-11(20)9-22-17/h7-10,12,24H,3-6H2,1-2H3,(H,21,23)
InChIKeyQBGOMUKEDDUJHN-UHFFFAOYSA-N
MW365.84 g/mol
LogP4.05
Rot. Bonds4

About 4-[[2-chloro-5-(5-fluoro-3-methoxy-2-pyridinyl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol

4-[[2-chloro-5-(5-fluoro-3-methoxy-2-pyridinyl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol (PubChem CID 171572522) has the molecular formula C18H21ClFN3O2 and a molecular weight of 365.84 g/mol. Its IUPAC name is 4-[[2-chloro-5-(5-fluoro-3-methoxy-2-pyridinyl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol.

Molecular Properties

Compound Name4-[[2-chloro-5-(5-fluoro-3-methoxy-2-pyridinyl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
PubChem CID171572522
Molecular FormulaC18H21ClFN3O2
Molecular Weight365.84 g/mol
Exact Mass365.13
IUPAC Name4-[[2-chloro-5-(5-fluoro-3-methoxy-2-pyridinyl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
SMILESCOc1cc(F)cnc1-c1cnc(Cl)cc1NC1CCC(C)(O)CC1
InChIInChI=1S/C18H21ClFN3O2/c1-18(24)5-3-12(4-6-18)23-14-8-16(19)21-10-13(14)17-15(25-2)7-11(20)9-22-17/h7-10,12,24H,3-6H2,1-2H3,(H,21,23)
InChIKeyQBGOMUKEDDUJHN-UHFFFAOYSA-N
XLogP4.05
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.84
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[2-chloro-5-(5-fluoro-3-methoxy-2-pyridinyl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol with MolForge

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Related Compounds

US10155760, Example 147
CID 118429884
US10155760, Example 158
CID 118420068
US10155760, Example 143
CID 129279925
(2S)-1-[[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]-3-phenylpropan-2-amine
CID 44340648
(2S)-1-[[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]-N-methyl-3-phenylpropan-2-amine
CID 44340796
6-[5-[[3-[(3-Chlorophenyl)methyl]piperidin-3-yl]methoxy]-2-pyridinyl]hex-5-yn-1-ol
CID 155517327
4-[5-[[3-[(3-Chlorophenyl)methyl]piperidin-3-yl]methoxy]-2-pyridinyl]but-3-yn-1-ol
CID 155547355
2-(3-chlorophenyl)-3-(111C)methoxy-6-(pyridin-4-ylmethyl)pyridine
CID 168269904
US10155760, Example 169
CID 118420060
US10155760, Example 154
CID 118429734
US10155760, Example 156
CID 118429797
US10981910, Example 155
CID 118429819

Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-5-(5-fluoro-3-methoxy-2-pyridinyl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
The IUPAC name of 4-[[2-chloro-5-(5-fluoro-3-methoxy-2-pyridinyl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol (CID 171572522) is 4-[[2-chloro-5-(5-fluoro-3-methoxy-2-pyridinyl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol.
What is the SMILES notation for 4-[[2-chloro-5-(5-fluoro-3-methoxy-2-pyridinyl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
The canonical SMILES for 4-[[2-chloro-5-(5-fluoro-3-methoxy-2-pyridinyl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol is COc1cc(F)cnc1-c1cnc(Cl)cc1NC1CCC(C)(O)CC1.
What is the InChIKey of 4-[[2-chloro-5-(5-fluoro-3-methoxy-2-pyridinyl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
The InChIKey is QBGOMUKEDDUJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN3O2/c1-18(24)5-3-12(4-6-18)23-14-8-16(19)21-10-13(14)17-15(25-2)7-11(20)9-22-17/h7-10,12,24H,3-6H2,1-2H3,(H,21,23).
What are the key properties of 4-[[2-chloro-5-(5-fluoro-3-methoxy-2-pyridinyl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
4-[[2-chloro-5-(5-fluoro-3-methoxy-2-pyridinyl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol has a molecular weight of 365.84 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-5-(5-fluoro-3-methoxy-2-pyridinyl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 171572522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).