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

C17H19ClFN3O — CID 171572591

IUPAC4-[[2-chloro-5-(3-fluoro-2-pyridinyl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
SMILESCC1(O)CCC(Nc2cc(Cl)ncc2-c2ncccc2F)CC1
InChIInChI=1S/C17H19ClFN3O/c1-17(23)6-4-11(5-7-17)22-14-9-15(18)21-10-12(14)16-13(19)3-2-8-20-16/h2-3,8-11,23H,4-7H2,1H3,(H,21,22)
InChIKeyUKNIFKUYZZQFOQ-UHFFFAOYSA-N
MW335.81 g/mol
LogP4.04
Rot. Bonds3

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

4-[[2-chloro-5-(3-fluoro-2-pyridinyl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol (PubChem CID 171572591) has the molecular formula C17H19ClFN3O and a molecular weight of 335.81 g/mol. Its IUPAC name is 4-[[2-chloro-5-(3-fluoro-2-pyridinyl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol.

Molecular Properties

Compound Name4-[[2-chloro-5-(3-fluoro-2-pyridinyl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
PubChem CID171572591
Molecular FormulaC17H19ClFN3O
Molecular Weight335.81 g/mol
Exact Mass335.12
IUPAC Name4-[[2-chloro-5-(3-fluoro-2-pyridinyl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
SMILESCC1(O)CCC(Nc2cc(Cl)ncc2-c2ncccc2F)CC1
InChIInChI=1S/C17H19ClFN3O/c1-17(23)6-4-11(5-7-17)22-14-9-15(18)21-10-12(14)16-13(19)3-2-8-20-16/h2-3,8-11,23H,4-7H2,1H3,(H,21,22)
InChIKeyUKNIFKUYZZQFOQ-UHFFFAOYSA-N
XLogP4.04
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.81
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-fluoro-2-pyridinyl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
The IUPAC name of 4-[[2-chloro-5-(3-fluoro-2-pyridinyl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol (CID 171572591) is 4-[[2-chloro-5-(3-fluoro-2-pyridinyl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol.
What is the SMILES notation for 4-[[2-chloro-5-(3-fluoro-2-pyridinyl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
The canonical SMILES for 4-[[2-chloro-5-(3-fluoro-2-pyridinyl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol is CC1(O)CCC(Nc2cc(Cl)ncc2-c2ncccc2F)CC1.
What is the InChIKey of 4-[[2-chloro-5-(3-fluoro-2-pyridinyl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
The InChIKey is UKNIFKUYZZQFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN3O/c1-17(23)6-4-11(5-7-17)22-14-9-15(18)21-10-12(14)16-13(19)3-2-8-20-16/h2-3,8-11,23H,4-7H2,1H3,(H,21,22).
What are the key properties of 4-[[2-chloro-5-(3-fluoro-2-pyridinyl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
4-[[2-chloro-5-(3-fluoro-2-pyridinyl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol has a molecular weight of 335.81 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-5-(3-fluoro-2-pyridinyl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 171572591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).