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

C26H32ClF3N4S — CID 178026333

IUPACN-[3-chloro-4-[3-[[1-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]methyl]-3-methylazetidin-1-yl]-2,6-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine
SMILESCC1(C)CCN(C2(CC3(C)CN(c4cc(F)c(SNc5cccc(F)n5)c(F)c4Cl)C3)CCC2)C1
InChIInChI=1S/C26H32ClF3N4S/c1-24(2)10-11-34(14-24)26(8-5-9-26)13-25(3)15-33(16-25)18-12-17(28)23(22(30)21(18)27)35-32-20-7-4-6-19(29)31-20/h4,6-7,12H,5,8-11,13-16H2,1-3H3,(H,31,32)
InChIKeyBTCKRIYWONBSMV-UHFFFAOYSA-N
MW525.08 g/mol
LogP7.14
Rot. Bonds7

About 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

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 (PubChem CID 178026333) has the molecular formula C26H32ClF3N4S and a molecular weight of 525.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[3-chloro-4-[3-[[1-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]methyl]-3-methylazetidin-1-yl]-2,6-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine
PubChem CID178026333
Molecular FormulaC26H32ClF3N4S
Molecular Weight525.08 g/mol
Exact Mass524.20
IUPAC NameN-[3-chloro-4-[3-[[1-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]methyl]-3-methylazetidin-1-yl]-2,6-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine
SMILESCC1(C)CCN(C2(CC3(C)CN(c4cc(F)c(SNc5cccc(F)n5)c(F)c4Cl)C3)CCC2)C1
InChIInChI=1S/C26H32ClF3N4S/c1-24(2)10-11-34(14-24)26(8-5-9-26)13-25(3)15-33(16-25)18-12-17(28)23(22(30)21(18)27)35-32-20-7-4-6-19(29)31-20/h4,6-7,12H,5,8-11,13-16H2,1-3H3,(H,31,32)
InChIKeyBTCKRIYWONBSMV-UHFFFAOYSA-N
XLogP7.14
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.08
LogP ≤ 57.14
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': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[2-chloro-5-fluoro-4-[(6-fluoro-2-pyridinyl)amino]sulfanylphenyl]-N-(pyrrolidin-2-ylmethyl)pentane-1,5-diamine
CID 134536389
N-[5-chloro-2-fluoro-4-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]phenyl]sulfanyl-6-fluoropyridin-2-amine
CID 134601996
N-[4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-5-chloro-2-fluorophenyl]sulfanyl-6-fluoropyridin-2-amine
CID 134602047
4-[[(2S,3R)-3-amino-2-[(1-aminocyclobutyl)methyl]butyl]amino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
CID 146629959
4-[3a-[(dimethylamino)methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
CID 176349908
3-chloro-4-[3-[cyclobutyl(methyl)amino]-3-methylpyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
CID 176349915
3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-4-(6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl)benzenesulfonamide
CID 176349920
3-chloro-4-[3-[2,2-difluoroethyl(methyl)amino]-3-methylpyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
CID 176349937
3-chloro-4-[3-[2-(dimethylamino)propan-2-yl]-6-azaspiro[3.4]octan-6-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
CID 176349939
3-chloro-4-[3-[(dimethylamino)methyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
CID 176349972
3-chloro-4-[3-[(dimethylamino)methyl]-3-methylpyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
CID 176349976
3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(3R)-3-methyl-3-piperidin-1-ylpyrrolidin-1-yl]benzenesulfonamide
CID 176349977

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CCN(C2(CC3(C)CN(c4cc(F)c(SNc5cccc(F)n5)c(F)c4Cl)C3)CCC2)C1.
What is the InChIKey of 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?
The InChIKey is BTCKRIYWONBSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClF3N4S/c1-24(2)10-11-34(14-24)26(8-5-9-26)13-25(3)15-33(16-25)18-12-17(28)23(22(30)21(18)27)35-32-20-7-4-6-19(29)31-20/h4,6-7,12H,5,8-11,13-16H2,1-3H3,(H,31,32).
What are the key properties of 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?
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 has a molecular weight of 525.08 g/mol, XLogP of 7.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178026333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).