N-[4-(azetidin-1-yl)-3,6-dichloro-2-fluorophenyl]sulfanyl-6-fluoropyridin-2-amine

C14H11Cl2F2N3S — CID 178026399

IUPACN-[4-(azetidin-1-yl)-3,6-dichloro-2-fluorophenyl]sulfanyl-6-fluoropyridin-2-amine
SMILESFc1cccc(NSc2c(Cl)cc(N3CCC3)c(Cl)c2F)n1
InChIInChI=1S/C14H11Cl2F2N3S/c15-8-7-9(21-5-2-6-21)12(16)13(18)14(8)22-20-11-4-1-3-10(17)19-11/h1,3-4,7H,2,5-6H2,(H,19,20)
InChIKeySACABHNYBFCWBC-UHFFFAOYSA-N
MW362.23 g/mol
LogP5.00
Rot. Bonds4

About N-[4-(azetidin-1-yl)-3,6-dichloro-2-fluorophenyl]sulfanyl-6-fluoropyridin-2-amine

N-[4-(azetidin-1-yl)-3,6-dichloro-2-fluorophenyl]sulfanyl-6-fluoropyridin-2-amine (PubChem CID 178026399) has the molecular formula C14H11Cl2F2N3S and a molecular weight of 362.23 g/mol. Its IUPAC name is N-[4-(azetidin-1-yl)-3,6-dichloro-2-fluorophenyl]sulfanyl-6-fluoropyridin-2-amine.

Molecular Properties

Compound NameN-[4-(azetidin-1-yl)-3,6-dichloro-2-fluorophenyl]sulfanyl-6-fluoropyridin-2-amine
PubChem CID178026399
Molecular FormulaC14H11Cl2F2N3S
Molecular Weight362.23 g/mol
Exact Mass361.00
IUPAC NameN-[4-(azetidin-1-yl)-3,6-dichloro-2-fluorophenyl]sulfanyl-6-fluoropyridin-2-amine
SMILESFc1cccc(NSc2c(Cl)cc(N3CCC3)c(Cl)c2F)n1
InChIInChI=1S/C14H11Cl2F2N3S/c15-8-7-9(21-5-2-6-21)12(16)13(18)14(8)22-20-11-4-1-3-10(17)19-11/h1,3-4,7H,2,5-6H2,(H,19,20)
InChIKeySACABHNYBFCWBC-UHFFFAOYSA-N
XLogP5.00
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.23
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3,6-dichloro-2-fluoro-4-[3-[2-(4-fluoropiperidin-1-yl)ethyl]-3-methoxyazetidin-1-yl]phenyl]sulfanyl-6-fluoropyridin-2-amine
CID 178026439
N-(3-chloro-2,6-difluoro-4-pyrrolidin-1-ylphenyl)sulfanyloxy-6-fluoropyridin-2-amine
CID 177006176
N-[4-[3-(5-azaspiro[3.4]octan-5-yl)-3-methylpyrrolidin-1-yl]-3-chloro-2,6-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine
CID 177005589
N-[3-chloro-2,6-difluoro-4-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]sulfanyl-6-fluoropyridin-2-amine;N,N-dimethylmethanamine
CID 177006374
N-[3-chloro-4-[3-[[1-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]methyl]-3-methylazetidin-1-yl]-2,6-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine
CID 178026333
N-[3-chloro-4-[3-[3-(dimethylamino)propyl]pyrrolidin-1-yl]-2,6-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine
CID 177005713
N-[4-[3-[4-(butylamino)butyl]-3-methylpyrrolidin-1-yl]-3-chloro-2,6-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine
CID 177006139
3-chloro-4-[(3S)-3-[[cyclobutyl(methyl)amino]methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
CID 177006296
3,6-dichloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[(3S,4S)-3-[(2S)-2-methylpyrrolidin-1-yl]-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide
CID 177006235
3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(5R)-1-methyl-1,7-diazaspiro[4.4]nonan-7-yl]benzenesulfonamide
CID 177005628
N-[2-chloro-3,5-difluoro-4-[(6-fluoro-2-pyridinyl)amino]sulfanylphenyl]-N,3-dimethylheptane-1,7-diamine
CID 177006210
3,6-dichloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-3-methoxyazetidin-1-yl]benzenesulfonamide
CID 178026406

Frequently Asked Questions

What is the IUPAC name of N-[4-(azetidin-1-yl)-3,6-dichloro-2-fluorophenyl]sulfanyl-6-fluoropyridin-2-amine?
The IUPAC name of N-[4-(azetidin-1-yl)-3,6-dichloro-2-fluorophenyl]sulfanyl-6-fluoropyridin-2-amine (CID 178026399) is N-[4-(azetidin-1-yl)-3,6-dichloro-2-fluorophenyl]sulfanyl-6-fluoropyridin-2-amine.
What is the SMILES notation for N-[4-(azetidin-1-yl)-3,6-dichloro-2-fluorophenyl]sulfanyl-6-fluoropyridin-2-amine?
The canonical SMILES for N-[4-(azetidin-1-yl)-3,6-dichloro-2-fluorophenyl]sulfanyl-6-fluoropyridin-2-amine is Fc1cccc(NSc2c(Cl)cc(N3CCC3)c(Cl)c2F)n1.
What is the InChIKey of N-[4-(azetidin-1-yl)-3,6-dichloro-2-fluorophenyl]sulfanyl-6-fluoropyridin-2-amine?
The InChIKey is SACABHNYBFCWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2F2N3S/c15-8-7-9(21-5-2-6-21)12(16)13(18)14(8)22-20-11-4-1-3-10(17)19-11/h1,3-4,7H,2,5-6H2,(H,19,20).
What are the key properties of N-[4-(azetidin-1-yl)-3,6-dichloro-2-fluorophenyl]sulfanyl-6-fluoropyridin-2-amine?
N-[4-(azetidin-1-yl)-3,6-dichloro-2-fluorophenyl]sulfanyl-6-fluoropyridin-2-amine has a molecular weight of 362.23 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azetidin-1-yl)-3,6-dichloro-2-fluorophenyl]sulfanyl-6-fluoropyridin-2-amine is sourced from PubChem (CID 178026399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).