[4-[[5-chloro-4-(6-fluoro-2-pyridinyl)-2-pyridinyl]amino]cyclohexyl]-methylcarbamic acid

C18H20ClFN4O2 — CID 67802625

IUPAC[4-[[5-chloro-4-(6-fluoro-2-pyridinyl)-2-pyridinyl]amino]cyclohexyl]-methylcarbamic acid
SMILESCN(C(=O)O)C1CCC(Nc2cc(-c3cccc(F)n3)c(Cl)cn2)CC1
InChIInChI=1S/C18H20ClFN4O2/c1-24(18(25)26)12-7-5-11(6-8-12)22-17-9-13(14(19)10-21-17)15-3-2-4-16(20)23-15/h2-4,9-12H,5-8H2,1H3,(H,21,22)(H,25,26)
InChIKeyCEELPEQOAQYTLL-UHFFFAOYSA-N
MW378.84 g/mol
LogP4.27
Rot. Bonds4

About [4-[[5-chloro-4-(6-fluoro-2-pyridinyl)-2-pyridinyl]amino]cyclohexyl]-methylcarbamic acid

[4-[[5-chloro-4-(6-fluoro-2-pyridinyl)-2-pyridinyl]amino]cyclohexyl]-methylcarbamic acid (PubChem CID 67802625) has the molecular formula C18H20ClFN4O2 and a molecular weight of 378.84 g/mol. Its IUPAC name is [4-[[5-chloro-4-(6-fluoro-2-pyridinyl)-2-pyridinyl]amino]cyclohexyl]-methylcarbamic acid.

Molecular Properties

Compound Name[4-[[5-chloro-4-(6-fluoro-2-pyridinyl)-2-pyridinyl]amino]cyclohexyl]-methylcarbamic acid
PubChem CID67802625
Molecular FormulaC18H20ClFN4O2
Molecular Weight378.84 g/mol
Exact Mass378.13
IUPAC Name[4-[[5-chloro-4-(6-fluoro-2-pyridinyl)-2-pyridinyl]amino]cyclohexyl]-methylcarbamic acid
SMILESCN(C(=O)O)C1CCC(Nc2cc(-c3cccc(F)n3)c(Cl)cn2)CC1
InChIInChI=1S/C18H20ClFN4O2/c1-24(18(25)26)12-7-5-11(6-8-12)22-17-9-13(14(19)10-21-17)15-3-2-4-16(20)23-15/h2-4,9-12H,5-8H2,1H3,(H,21,22)(H,25,26)
InChIKeyCEELPEQOAQYTLL-UHFFFAOYSA-N
XLogP4.27
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.84
LogP ≤ 54.27
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-[[5-chloro-4-(6-fluoro-2-pyridinyl)-2-pyridinyl]amino]cyclohexyl]-methylcarbamic acid?
The IUPAC name of [4-[[5-chloro-4-(6-fluoro-2-pyridinyl)-2-pyridinyl]amino]cyclohexyl]-methylcarbamic acid (CID 67802625) is [4-[[5-chloro-4-(6-fluoro-2-pyridinyl)-2-pyridinyl]amino]cyclohexyl]-methylcarbamic acid.
What is the SMILES notation for [4-[[5-chloro-4-(6-fluoro-2-pyridinyl)-2-pyridinyl]amino]cyclohexyl]-methylcarbamic acid?
The canonical SMILES for [4-[[5-chloro-4-(6-fluoro-2-pyridinyl)-2-pyridinyl]amino]cyclohexyl]-methylcarbamic acid is CN(C(=O)O)C1CCC(Nc2cc(-c3cccc(F)n3)c(Cl)cn2)CC1.
What is the InChIKey of [4-[[5-chloro-4-(6-fluoro-2-pyridinyl)-2-pyridinyl]amino]cyclohexyl]-methylcarbamic acid?
The InChIKey is CEELPEQOAQYTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN4O2/c1-24(18(25)26)12-7-5-11(6-8-12)22-17-9-13(14(19)10-21-17)15-3-2-4-16(20)23-15/h2-4,9-12H,5-8H2,1H3,(H,21,22)(H,25,26).
What are the key properties of [4-[[5-chloro-4-(6-fluoro-2-pyridinyl)-2-pyridinyl]amino]cyclohexyl]-methylcarbamic acid?
[4-[[5-chloro-4-(6-fluoro-2-pyridinyl)-2-pyridinyl]amino]cyclohexyl]-methylcarbamic acid has a molecular weight of 378.84 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-chloro-4-(6-fluoro-2-pyridinyl)-2-pyridinyl]amino]cyclohexyl]-methylcarbamic acid is sourced from PubChem (CID 67802625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).