N-[3-chloro-2,6-difluoro-4-[3-(1-methylpyrrolidin-2-yl)azetidin-1-yl]phenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoropyridin-2-amine

C28H30ClF3N4O2S — CID 178026259

IUPACN-[3-chloro-2,6-difluoro-4-[3-(1-methylpyrrolidin-2-yl)azetidin-1-yl]phenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoropyridin-2-amine
SMILESCOc1ccc(CN(Sc2c(F)cc(N3CC(C4CCCN4C)C3)c(Cl)c2F)c2cccc(F)n2)c(OC)c1
InChIInChI=1S/C28H30ClF3N4O2S/c1-34-11-5-6-21(34)18-14-35(15-18)22-13-20(30)28(27(32)26(22)29)39-36(25-8-4-7-24(31)33-25)16-17-9-10-19(37-2)12-23(17)38-3/h4,7-10,12-13,18,21H,5-6,11,14-16H2,1-3H3
InChIKeyMOXFORMRBHEKAZ-UHFFFAOYSA-N
MW579.09 g/mol
LogP6.41
Rot. Bonds9

About N-[3-chloro-2,6-difluoro-4-[3-(1-methylpyrrolidin-2-yl)azetidin-1-yl]phenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoropyridin-2-amine

N-[3-chloro-2,6-difluoro-4-[3-(1-methylpyrrolidin-2-yl)azetidin-1-yl]phenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoropyridin-2-amine (PubChem CID 178026259) has the molecular formula C28H30ClF3N4O2S and a molecular weight of 579.09 g/mol. Its IUPAC name is N-[3-chloro-2,6-difluoro-4-[3-(1-methylpyrrolidin-2-yl)azetidin-1-yl]phenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoropyridin-2-amine.

Molecular Properties

Compound NameN-[3-chloro-2,6-difluoro-4-[3-(1-methylpyrrolidin-2-yl)azetidin-1-yl]phenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoropyridin-2-amine
PubChem CID178026259
Molecular FormulaC28H30ClF3N4O2S
Molecular Weight579.09 g/mol
Exact Mass578.17
IUPAC NameN-[3-chloro-2,6-difluoro-4-[3-(1-methylpyrrolidin-2-yl)azetidin-1-yl]phenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoropyridin-2-amine
SMILESCOc1ccc(CN(Sc2c(F)cc(N3CC(C4CCCN4C)C3)c(Cl)c2F)c2cccc(F)n2)c(OC)c1
InChIInChI=1S/C28H30ClF3N4O2S/c1-34-11-5-6-21(34)18-14-35(15-18)22-13-20(30)28(27(32)26(22)29)39-36(25-8-4-7-24(31)33-25)16-17-9-10-19(37-2)12-23(17)38-3/h4,7-10,12-13,18,21H,5-6,11,14-16H2,1-3H3
InChIKeyMOXFORMRBHEKAZ-UHFFFAOYSA-N
XLogP6.41
TPSA41.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.09
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze N-[3-chloro-2,6-difluoro-4-[3-(1-methylpyrrolidin-2-yl)azetidin-1-yl]phenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-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

Related Compounds

2-[2,5-dichloro-4-[(2,4-dimethoxyphenyl)methyl-(6-fluoro-2-pyridinyl)amino]sulfanyl-3-fluorophenyl]-5-oxa-2-azaspiro[3.5]nonan-8-one
CID 178026262
N-[(2,4-dimethoxyphenyl)methyl]-N-[4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,3-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine
CID 177005639
4-[3-[[bis(trihydroxymethyl)amino]methyl]-3-methoxypyrrolidin-1-yl]-3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
CID 177006289
4-[(3R)-3-[cyclobutyl(methyl)amino]-3-methylpyrrolidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-3-methylbenzenesulfonamide
CID 177005888
N-(5-chloro-2,4-difluorophenyl)sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-6-methylpyrimidin-4-amine
CID 134602106
N-[3-chloro-4-[3-[3-(dimethylamino)propyl]pyrrolidin-1-yl]-2,6-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine
CID 177005713
(1R)-3-(2,4-dimethoxyphenyl)-1-[(2R)-1-methylpyrrolidin-2-yl]propan-1-ol
CID 129388716
3-[(3R)-1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide
CID 42361420
3-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide
CID 45183538
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-2,6-difluoro-4-pyrrolidin-1-ylphenyl)sulfanyloxy-6-fluoropyridin-2-amine
CID 177006176
N-[(2,4-dimethoxyphenyl)methyl]-N,1-dimethylpiperidin-4-amine
CID 2838290

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-2,6-difluoro-4-[3-(1-methylpyrrolidin-2-yl)azetidin-1-yl]phenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoropyridin-2-amine?
The IUPAC name of N-[3-chloro-2,6-difluoro-4-[3-(1-methylpyrrolidin-2-yl)azetidin-1-yl]phenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoropyridin-2-amine (CID 178026259) is N-[3-chloro-2,6-difluoro-4-[3-(1-methylpyrrolidin-2-yl)azetidin-1-yl]phenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoropyridin-2-amine.
What is the SMILES notation for N-[3-chloro-2,6-difluoro-4-[3-(1-methylpyrrolidin-2-yl)azetidin-1-yl]phenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoropyridin-2-amine?
The canonical SMILES for N-[3-chloro-2,6-difluoro-4-[3-(1-methylpyrrolidin-2-yl)azetidin-1-yl]phenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoropyridin-2-amine is COc1ccc(CN(Sc2c(F)cc(N3CC(C4CCCN4C)C3)c(Cl)c2F)c2cccc(F)n2)c(OC)c1.
What is the InChIKey of N-[3-chloro-2,6-difluoro-4-[3-(1-methylpyrrolidin-2-yl)azetidin-1-yl]phenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoropyridin-2-amine?
The InChIKey is MOXFORMRBHEKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClF3N4O2S/c1-34-11-5-6-21(34)18-14-35(15-18)22-13-20(30)28(27(32)26(22)29)39-36(25-8-4-7-24(31)33-25)16-17-9-10-19(37-2)12-23(17)38-3/h4,7-10,12-13,18,21H,5-6,11,14-16H2,1-3H3.
What are the key properties of N-[3-chloro-2,6-difluoro-4-[3-(1-methylpyrrolidin-2-yl)azetidin-1-yl]phenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoropyridin-2-amine?
N-[3-chloro-2,6-difluoro-4-[3-(1-methylpyrrolidin-2-yl)azetidin-1-yl]phenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoropyridin-2-amine has a molecular weight of 579.09 g/mol, XLogP of 6.41, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-2,6-difluoro-4-[3-(1-methylpyrrolidin-2-yl)azetidin-1-yl]phenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoropyridin-2-amine is sourced from PubChem (CID 178026259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).