[4-[[2-chloro-5-(1-methylpyrazol-3-yl)-4-pyridinyl]amino]-1-fluorocyclohexyl]methanol

C16H20ClFN4O — CID 167425635

IUPAC[4-[[2-chloro-5-(1-methylpyrazol-3-yl)-4-pyridinyl]amino]-1-fluorocyclohexyl]methanol
SMILESCn1ccc(-c2cnc(Cl)cc2NC2CCC(F)(CO)CC2)n1
InChIInChI=1S/C16H20ClFN4O/c1-22-7-4-13(21-22)12-9-19-15(17)8-14(12)20-11-2-5-16(18,10-23)6-3-11/h4,7-9,11,23H,2-3,5-6,10H2,1H3,(H,19,20)
InChIKeyVFJDZOUIGOBJTM-UHFFFAOYSA-N
MW338.81 g/mol
LogP3.19
Rot. Bonds4

About [4-[[2-chloro-5-(1-methylpyrazol-3-yl)-4-pyridinyl]amino]-1-fluorocyclohexyl]methanol

[4-[[2-chloro-5-(1-methylpyrazol-3-yl)-4-pyridinyl]amino]-1-fluorocyclohexyl]methanol (PubChem CID 167425635) has the molecular formula C16H20ClFN4O and a molecular weight of 338.81 g/mol. Its IUPAC name is [4-[[2-chloro-5-(1-methylpyrazol-3-yl)-4-pyridinyl]amino]-1-fluorocyclohexyl]methanol.

Molecular Properties

Compound Name[4-[[2-chloro-5-(1-methylpyrazol-3-yl)-4-pyridinyl]amino]-1-fluorocyclohexyl]methanol
PubChem CID167425635
Molecular FormulaC16H20ClFN4O
Molecular Weight338.81 g/mol
Exact Mass338.13
IUPAC Name[4-[[2-chloro-5-(1-methylpyrazol-3-yl)-4-pyridinyl]amino]-1-fluorocyclohexyl]methanol
SMILESCn1ccc(-c2cnc(Cl)cc2NC2CCC(F)(CO)CC2)n1
InChIInChI=1S/C16H20ClFN4O/c1-22-7-4-13(21-22)12-9-19-15(17)8-14(12)20-11-2-5-16(18,10-23)6-3-11/h4,7-9,11,23H,2-3,5-6,10H2,1H3,(H,19,20)
InChIKeyVFJDZOUIGOBJTM-UHFFFAOYSA-N
XLogP3.19
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.81
LogP ≤ 53.19
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-(1-methylpyrazol-3-yl)-4-pyridinyl]amino]-1-fluorocyclohexyl]methanol?
The IUPAC name of [4-[[2-chloro-5-(1-methylpyrazol-3-yl)-4-pyridinyl]amino]-1-fluorocyclohexyl]methanol (CID 167425635) is [4-[[2-chloro-5-(1-methylpyrazol-3-yl)-4-pyridinyl]amino]-1-fluorocyclohexyl]methanol.
What is the SMILES notation for [4-[[2-chloro-5-(1-methylpyrazol-3-yl)-4-pyridinyl]amino]-1-fluorocyclohexyl]methanol?
The canonical SMILES for [4-[[2-chloro-5-(1-methylpyrazol-3-yl)-4-pyridinyl]amino]-1-fluorocyclohexyl]methanol is Cn1ccc(-c2cnc(Cl)cc2NC2CCC(F)(CO)CC2)n1.
What is the InChIKey of [4-[[2-chloro-5-(1-methylpyrazol-3-yl)-4-pyridinyl]amino]-1-fluorocyclohexyl]methanol?
The InChIKey is VFJDZOUIGOBJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN4O/c1-22-7-4-13(21-22)12-9-19-15(17)8-14(12)20-11-2-5-16(18,10-23)6-3-11/h4,7-9,11,23H,2-3,5-6,10H2,1H3,(H,19,20).
What are the key properties of [4-[[2-chloro-5-(1-methylpyrazol-3-yl)-4-pyridinyl]amino]-1-fluorocyclohexyl]methanol?
[4-[[2-chloro-5-(1-methylpyrazol-3-yl)-4-pyridinyl]amino]-1-fluorocyclohexyl]methanol has a molecular weight of 338.81 g/mol, XLogP of 3.19, 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-(1-methylpyrazol-3-yl)-4-pyridinyl]amino]-1-fluorocyclohexyl]methanol is sourced from PubChem (CID 167425635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).