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

C18H20ClFN4O2 — CID 67802623

IUPAC[4-[[5-chloro-4-(6-fluoro-2-pyridinyl)-2-pyridinyl]amino]cyclohexyl]methylcarbamic acid
SMILESO=C(O)NCC1CCC(Nc2cc(-c3cccc(F)n3)c(Cl)cn2)CC1
InChIInChI=1S/C18H20ClFN4O2/c19-14-10-21-17(8-13(14)15-2-1-3-16(20)24-15)23-12-6-4-11(5-7-12)9-22-18(25)26/h1-3,8,10-12,22H,4-7,9H2,(H,21,23)(H,25,26)
InChIKeyGCEKNLBSKJOISD-UHFFFAOYSA-N
MW378.84 g/mol
LogP4.17
Rot. Bonds5

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 67802623) 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 CID67802623
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
SMILESO=C(O)NCC1CCC(Nc2cc(-c3cccc(F)n3)c(Cl)cn2)CC1
InChIInChI=1S/C18H20ClFN4O2/c19-14-10-21-17(8-13(14)15-2-1-3-16(20)24-15)23-12-6-4-11(5-7-12)9-22-18(25)26/h1-3,8,10-12,22H,4-7,9H2,(H,21,23)(H,25,26)
InChIKeyGCEKNLBSKJOISD-UHFFFAOYSA-N
XLogP4.17
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.84
LogP ≤ 54.17
H-Bond Donors ≤ 53
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 67802623) 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 O=C(O)NCC1CCC(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 GCEKNLBSKJOISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN4O2/c19-14-10-21-17(8-13(14)15-2-1-3-16(20)24-15)23-12-6-4-11(5-7-12)9-22-18(25)26/h1-3,8,10-12,22H,4-7,9H2,(H,21,23)(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 4.17, 5 rotatable bonds, 3 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 67802623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).