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'}

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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).