benzyl-[4-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamic acid

C20H20ClFN4O2 — CID 87313945

IUPACbenzyl-[4-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamic acid
SMILESN#Cc1cc(F)c(NC2CCC(N(Cc3ccccc3)C(=O)O)CC2)nc1Cl
InChIInChI=1S/C20H20ClFN4O2/c21-18-14(11-23)10-17(22)19(25-18)24-15-6-8-16(9-7-15)26(20(27)28)12-13-4-2-1-3-5-13/h1-5,10,15-16H,6-9,12H2,(H,24,25)(H,27,28)
InChIKeyNVITVZALYRLHEA-UHFFFAOYSA-N
MW402.86 g/mol
LogP4.65
Rot. Bonds5

About benzyl-[4-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamic acid

benzyl-[4-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamic acid (PubChem CID 87313945) has the molecular formula C20H20ClFN4O2 and a molecular weight of 402.86 g/mol. Its IUPAC name is benzyl-[4-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[4-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamic acid
PubChem CID87313945
Molecular FormulaC20H20ClFN4O2
Molecular Weight402.86 g/mol
Exact Mass402.13
IUPAC Namebenzyl-[4-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamic acid
SMILESN#Cc1cc(F)c(NC2CCC(N(Cc3ccccc3)C(=O)O)CC2)nc1Cl
InChIInChI=1S/C20H20ClFN4O2/c21-18-14(11-23)10-17(22)19(25-18)24-15-6-8-16(9-7-15)26(20(27)28)12-13-4-2-1-3-5-13/h1-5,10,15-16H,6-9,12H2,(H,24,25)(H,27,28)
InChIKeyNVITVZALYRLHEA-UHFFFAOYSA-N
XLogP4.65
TPSA89.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.86
LogP ≤ 54.65
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 benzyl-[4-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamic acid?
The IUPAC name of benzyl-[4-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamic acid (CID 87313945) is benzyl-[4-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamic acid.
What is the SMILES notation for benzyl-[4-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamic acid?
The canonical SMILES for benzyl-[4-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamic acid is N#Cc1cc(F)c(NC2CCC(N(Cc3ccccc3)C(=O)O)CC2)nc1Cl.
What is the InChIKey of benzyl-[4-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamic acid?
The InChIKey is NVITVZALYRLHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O2/c21-18-14(11-23)10-17(22)19(25-18)24-15-6-8-16(9-7-15)26(20(27)28)12-13-4-2-1-3-5-13/h1-5,10,15-16H,6-9,12H2,(H,24,25)(H,27,28).
What are the key properties of benzyl-[4-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamic acid?
benzyl-[4-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamic acid has a molecular weight of 402.86 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[4-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamic acid is sourced from PubChem (CID 87313945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).