N-[5-chloro-4-(cyclohexylamino)-2-fluorophenyl]sulfanyl-6-fluoropyridin-2-amine

C17H18ClF2N3S — CID 134458896

IUPACN-[5-chloro-4-(cyclohexylamino)-2-fluorophenyl]sulfanyl-6-fluoropyridin-2-amine
SMILESFc1cccc(NSc2cc(Cl)c(NC3CCCCC3)cc2F)n1
InChIInChI=1S/C17H18ClF2N3S/c18-12-9-15(24-23-17-8-4-7-16(20)22-17)13(19)10-14(12)21-11-5-2-1-3-6-11/h4,7-11,21H,1-3,5-6H2,(H,22,23)
InChIKeyZQPYOCGBFGRPBK-UHFFFAOYSA-N
MW369.87 g/mol
LogP5.88
Rot. Bonds5

About N-[5-chloro-4-(cyclohexylamino)-2-fluorophenyl]sulfanyl-6-fluoropyridin-2-amine

N-[5-chloro-4-(cyclohexylamino)-2-fluorophenyl]sulfanyl-6-fluoropyridin-2-amine (PubChem CID 134458896) has the molecular formula C17H18ClF2N3S and a molecular weight of 369.87 g/mol. Its IUPAC name is N-[5-chloro-4-(cyclohexylamino)-2-fluorophenyl]sulfanyl-6-fluoropyridin-2-amine.

Molecular Properties

Compound NameN-[5-chloro-4-(cyclohexylamino)-2-fluorophenyl]sulfanyl-6-fluoropyridin-2-amine
PubChem CID134458896
Molecular FormulaC17H18ClF2N3S
Molecular Weight369.87 g/mol
Exact Mass369.09
IUPAC NameN-[5-chloro-4-(cyclohexylamino)-2-fluorophenyl]sulfanyl-6-fluoropyridin-2-amine
SMILESFc1cccc(NSc2cc(Cl)c(NC3CCCCC3)cc2F)n1
InChIInChI=1S/C17H18ClF2N3S/c18-12-9-15(24-23-17-8-4-7-16(20)22-17)13(19)10-14(12)21-11-5-2-1-3-6-11/h4,7-11,21H,1-3,5-6H2,(H,22,23)
InChIKeyZQPYOCGBFGRPBK-UHFFFAOYSA-N
XLogP5.88
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.87
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-(cyclohexylamino)-2-fluorophenyl]sulfanyl-6-fluoropyridin-2-amine?
The IUPAC name of N-[5-chloro-4-(cyclohexylamino)-2-fluorophenyl]sulfanyl-6-fluoropyridin-2-amine (CID 134458896) is N-[5-chloro-4-(cyclohexylamino)-2-fluorophenyl]sulfanyl-6-fluoropyridin-2-amine.
What is the SMILES notation for N-[5-chloro-4-(cyclohexylamino)-2-fluorophenyl]sulfanyl-6-fluoropyridin-2-amine?
The canonical SMILES for N-[5-chloro-4-(cyclohexylamino)-2-fluorophenyl]sulfanyl-6-fluoropyridin-2-amine is Fc1cccc(NSc2cc(Cl)c(NC3CCCCC3)cc2F)n1.
What is the InChIKey of N-[5-chloro-4-(cyclohexylamino)-2-fluorophenyl]sulfanyl-6-fluoropyridin-2-amine?
The InChIKey is ZQPYOCGBFGRPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF2N3S/c18-12-9-15(24-23-17-8-4-7-16(20)22-17)13(19)10-14(12)21-11-5-2-1-3-6-11/h4,7-11,21H,1-3,5-6H2,(H,22,23).
What are the key properties of N-[5-chloro-4-(cyclohexylamino)-2-fluorophenyl]sulfanyl-6-fluoropyridin-2-amine?
N-[5-chloro-4-(cyclohexylamino)-2-fluorophenyl]sulfanyl-6-fluoropyridin-2-amine has a molecular weight of 369.87 g/mol, XLogP of 5.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-(cyclohexylamino)-2-fluorophenyl]sulfanyl-6-fluoropyridin-2-amine is sourced from PubChem (CID 134458896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).