N-(3-chloro-2,6-difluoro-4-pyrrolidin-1-ylphenyl)sulfanyloxy-6-fluoropyridin-2-amine

C15H13ClF3N3OS — CID 177006176

IUPACN-(3-chloro-2,6-difluoro-4-pyrrolidin-1-ylphenyl)sulfanyloxy-6-fluoropyridin-2-amine
SMILESFc1cccc(NOSc2c(F)cc(N3CCCC3)c(Cl)c2F)n1
InChIInChI=1S/C15H13ClF3N3OS/c16-13-10(22-6-1-2-7-22)8-9(17)15(14(13)19)24-23-21-12-5-3-4-11(18)20-12/h3-5,8H,1-2,6-7H2,(H,20,21)
InChIKeyPZWJRBPTNQJYLR-UHFFFAOYSA-N
MW375.80 g/mol
LogP4.80
Rot. Bonds5

About N-(3-chloro-2,6-difluoro-4-pyrrolidin-1-ylphenyl)sulfanyloxy-6-fluoropyridin-2-amine

N-(3-chloro-2,6-difluoro-4-pyrrolidin-1-ylphenyl)sulfanyloxy-6-fluoropyridin-2-amine (PubChem CID 177006176) has the molecular formula C15H13ClF3N3OS and a molecular weight of 375.80 g/mol. Its IUPAC name is N-(3-chloro-2,6-difluoro-4-pyrrolidin-1-ylphenyl)sulfanyloxy-6-fluoropyridin-2-amine.

Molecular Properties

Compound NameN-(3-chloro-2,6-difluoro-4-pyrrolidin-1-ylphenyl)sulfanyloxy-6-fluoropyridin-2-amine
PubChem CID177006176
Molecular FormulaC15H13ClF3N3OS
Molecular Weight375.80 g/mol
Exact Mass375.04
IUPAC NameN-(3-chloro-2,6-difluoro-4-pyrrolidin-1-ylphenyl)sulfanyloxy-6-fluoropyridin-2-amine
SMILESFc1cccc(NOSc2c(F)cc(N3CCCC3)c(Cl)c2F)n1
InChIInChI=1S/C15H13ClF3N3OS/c16-13-10(22-6-1-2-7-22)8-9(17)15(14(13)19)24-23-21-12-5-3-4-11(18)20-12/h3-5,8H,1-2,6-7H2,(H,20,21)
InChIKeyPZWJRBPTNQJYLR-UHFFFAOYSA-N
XLogP4.80
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.80
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(azetidin-1-yl)-3,6-dichloro-2-fluorophenyl]sulfanyl-6-fluoropyridin-2-amine
CID 178026399
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-[3-(dimethylamino)propyl]pyrrolidin-1-yl]-2,6-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine
CID 177005713
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-[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-chloro-4-[3-[2-(dimethylamino)ethyl]-3-methoxyazetidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
CID 178026429
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
3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(3R)-3-methoxy-3-(1-oxa-7-azaspiro[4.4]nonan-7-ylmethyl)pyrrolidin-1-yl]benzenesulfonamide
CID 177005401
3-chloro-4-[3-[2-(dimethylamino)ethyl]-3-methylazetidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
CID 178026247
3-chloro-4-[(3S,4R)-3-(dimethylamino)-6-azaspiro[3.4]octan-6-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
CID 177005875

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2,6-difluoro-4-pyrrolidin-1-ylphenyl)sulfanyloxy-6-fluoropyridin-2-amine?
The IUPAC name of N-(3-chloro-2,6-difluoro-4-pyrrolidin-1-ylphenyl)sulfanyloxy-6-fluoropyridin-2-amine (CID 177006176) is N-(3-chloro-2,6-difluoro-4-pyrrolidin-1-ylphenyl)sulfanyloxy-6-fluoropyridin-2-amine.
What is the SMILES notation for N-(3-chloro-2,6-difluoro-4-pyrrolidin-1-ylphenyl)sulfanyloxy-6-fluoropyridin-2-amine?
The canonical SMILES for N-(3-chloro-2,6-difluoro-4-pyrrolidin-1-ylphenyl)sulfanyloxy-6-fluoropyridin-2-amine is Fc1cccc(NOSc2c(F)cc(N3CCCC3)c(Cl)c2F)n1.
What is the InChIKey of N-(3-chloro-2,6-difluoro-4-pyrrolidin-1-ylphenyl)sulfanyloxy-6-fluoropyridin-2-amine?
The InChIKey is PZWJRBPTNQJYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3N3OS/c16-13-10(22-6-1-2-7-22)8-9(17)15(14(13)19)24-23-21-12-5-3-4-11(18)20-12/h3-5,8H,1-2,6-7H2,(H,20,21).
What are the key properties of N-(3-chloro-2,6-difluoro-4-pyrrolidin-1-ylphenyl)sulfanyloxy-6-fluoropyridin-2-amine?
N-(3-chloro-2,6-difluoro-4-pyrrolidin-1-ylphenyl)sulfanyloxy-6-fluoropyridin-2-amine has a molecular weight of 375.80 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2,6-difluoro-4-pyrrolidin-1-ylphenyl)sulfanyloxy-6-fluoropyridin-2-amine is sourced from PubChem (CID 177006176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).