N-[4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-5-chloro-2-fluorophenyl]sulfanyl-6-fluoropyridin-2-amine

C22H21ClF2N4S — CID 134602047

IUPACN-[4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-5-chloro-2-fluorophenyl]sulfanyl-6-fluoropyridin-2-amine
SMILESFc1cccc(NSc2cc(Cl)c(NCc3ccccc3CN3CCC3)cc2F)n1
InChIInChI=1S/C22H21ClF2N4S/c23-17-11-20(30-28-22-8-3-7-21(25)27-22)18(24)12-19(17)26-13-15-5-1-2-6-16(15)14-29-9-4-10-29/h1-3,5-8,11-12,26H,4,9-10,13-14H2,(H,27,28)
InChIKeyUIFGDGKKLDXOOH-UHFFFAOYSA-N
MW446.95 g/mol
LogP5.95
Rot. Bonds8

About N-[4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-5-chloro-2-fluorophenyl]sulfanyl-6-fluoropyridin-2-amine

N-[4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-5-chloro-2-fluorophenyl]sulfanyl-6-fluoropyridin-2-amine (PubChem CID 134602047) has the molecular formula C22H21ClF2N4S and a molecular weight of 446.95 g/mol. Its IUPAC name is N-[4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-5-chloro-2-fluorophenyl]sulfanyl-6-fluoropyridin-2-amine.

Molecular Properties

Compound NameN-[4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-5-chloro-2-fluorophenyl]sulfanyl-6-fluoropyridin-2-amine
PubChem CID134602047
Molecular FormulaC22H21ClF2N4S
Molecular Weight446.95 g/mol
Exact Mass446.11
IUPAC NameN-[4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-5-chloro-2-fluorophenyl]sulfanyl-6-fluoropyridin-2-amine
SMILESFc1cccc(NSc2cc(Cl)c(NCc3ccccc3CN3CCC3)cc2F)n1
InChIInChI=1S/C22H21ClF2N4S/c23-17-11-20(30-28-22-8-3-7-21(25)27-22)18(24)12-19(17)26-13-15-5-1-2-6-16(15)14-29-9-4-10-29/h1-3,5-8,11-12,26H,4,9-10,13-14H2,(H,27,28)
InChIKeyUIFGDGKKLDXOOH-UHFFFAOYSA-N
XLogP5.95
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.95
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-5-chloro-2-fluorophenyl]sulfanyl-6-fluoropyridin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-5-chloro-2-fluorophenyl]sulfanyl-6-fluoropyridin-2-amine?
The IUPAC name of N-[4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-5-chloro-2-fluorophenyl]sulfanyl-6-fluoropyridin-2-amine (CID 134602047) is N-[4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-5-chloro-2-fluorophenyl]sulfanyl-6-fluoropyridin-2-amine.
What is the SMILES notation for N-[4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-5-chloro-2-fluorophenyl]sulfanyl-6-fluoropyridin-2-amine?
The canonical SMILES for N-[4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-5-chloro-2-fluorophenyl]sulfanyl-6-fluoropyridin-2-amine is Fc1cccc(NSc2cc(Cl)c(NCc3ccccc3CN3CCC3)cc2F)n1.
What is the InChIKey of N-[4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-5-chloro-2-fluorophenyl]sulfanyl-6-fluoropyridin-2-amine?
The InChIKey is UIFGDGKKLDXOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF2N4S/c23-17-11-20(30-28-22-8-3-7-21(25)27-22)18(24)12-19(17)26-13-15-5-1-2-6-16(15)14-29-9-4-10-29/h1-3,5-8,11-12,26H,4,9-10,13-14H2,(H,27,28).
What are the key properties of N-[4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-5-chloro-2-fluorophenyl]sulfanyl-6-fluoropyridin-2-amine?
N-[4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-5-chloro-2-fluorophenyl]sulfanyl-6-fluoropyridin-2-amine has a molecular weight of 446.95 g/mol, XLogP of 5.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-5-chloro-2-fluorophenyl]sulfanyl-6-fluoropyridin-2-amine is sourced from PubChem (CID 134602047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).