2-(1,3-benzothiazol-7-ylamino)-6-[[3,3-difluoro-2-(methylamino)cyclohexyl]amino]-5-fluoropyridine-3-carboxamide

C20H21F3N6OS — CID 129192405

IUPAC2-(1,3-benzothiazol-7-ylamino)-6-[[3,3-difluoro-2-(methylamino)cyclohexyl]amino]-5-fluoropyridine-3-carboxamide
SMILESCNC1C(Nc2nc(Nc3cccc4ncsc34)c(C(N)=O)cc2F)CCCC1(F)F
InChIInChI=1S/C20H21F3N6OS/c1-25-16-14(6-3-7-20(16,22)23)28-19-11(21)8-10(17(24)30)18(29-19)27-13-5-2-4-12-15(13)31-9-26-12/h2,4-5,8-9,14,16,25H,3,6-7H2,1H3,(H2,24,30)(H2,27,28,29)
InChIKeyUQTPUDINMBQXTN-UHFFFAOYSA-N
MW450.49 g/mol
LogP3.86
Rot. Bonds6

About 2-(1,3-benzothiazol-7-ylamino)-6-[[3,3-difluoro-2-(methylamino)cyclohexyl]amino]-5-fluoropyridine-3-carboxamide

2-(1,3-benzothiazol-7-ylamino)-6-[[3,3-difluoro-2-(methylamino)cyclohexyl]amino]-5-fluoropyridine-3-carboxamide (PubChem CID 129192405) has the molecular formula C20H21F3N6OS and a molecular weight of 450.49 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-7-ylamino)-6-[[3,3-difluoro-2-(methylamino)cyclohexyl]amino]-5-fluoropyridine-3-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-7-ylamino)-6-[[3,3-difluoro-2-(methylamino)cyclohexyl]amino]-5-fluoropyridine-3-carboxamide
PubChem CID129192405
Molecular FormulaC20H21F3N6OS
Molecular Weight450.49 g/mol
Exact Mass450.14
IUPAC Name2-(1,3-benzothiazol-7-ylamino)-6-[[3,3-difluoro-2-(methylamino)cyclohexyl]amino]-5-fluoropyridine-3-carboxamide
SMILESCNC1C(Nc2nc(Nc3cccc4ncsc34)c(C(N)=O)cc2F)CCCC1(F)F
InChIInChI=1S/C20H21F3N6OS/c1-25-16-14(6-3-7-20(16,22)23)28-19-11(21)8-10(17(24)30)18(29-19)27-13-5-2-4-12-15(13)31-9-26-12/h2,4-5,8-9,14,16,25H,3,6-7H2,1H3,(H2,24,30)(H2,27,28,29)
InChIKeyUQTPUDINMBQXTN-UHFFFAOYSA-N
XLogP3.86
TPSA104.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-(1,3-benzothiazol-7-ylamino)-6-[[3,3-difluoro-2-(methylamino)cyclohexyl]amino]-5-fluoropyridine-3-carboxamide 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

6-[[(2R)-3,3-difluoro-2-(methylamino)cyclohexyl]amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxamide
CID 129192227
2-(3-chloroanilino)-6-[[(2R)-3,3-difluoro-2-(methylamino)cyclohexyl]amino]-5-fluoropyridine-3-carboxamide
CID 129192978
6-[[(1R,2R)-3,3-difluoro-2-(methylamino)cyclohexyl]amino]-2-[(1-ethylindol-4-yl)amino]-5-fluoropyridine-3-carboxamide
CID 147481318
2-[[3,3-difluoro-2-(methylamino)cyclohexyl]amino]-4-(thieno[2,3-b]pyridin-3-ylamino)pyrimidine-5-carboxamide
CID 123739081
6-[[(2S)-2-aminocyclohexyl]amino]-2-(2,3-dimethylanilino)-5-fluoropyridine-3-carboxamide
CID 129192370
5-fluoro-6-[[2-(methylamino)cyclohexyl]amino]-2-(1,8-naphthyridin-4-ylamino)pyridine-3-carboxamide
CID 129192285
[3-[[3-carbamoyl-6-[[2,2-difluoro-6-(methylamino)cyclohexyl]amino]-5-fluoro-2-pyridinyl]amino]phenyl]-(2-iminoethylideneamino)azanium
CID 163913054
6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-fluoro-2-[3-(triazol-2-yl)anilino]pyridine-3-carboxamide
CID 57335964
6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-2-(3,5-difluoroanilino)-5-fluoropyridine-3-carboxamide
CID 67775148
6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-fluoro-2-[(5-methyl-3-pyridinyl)amino]pyridine-3-carboxamide
CID 67775471
6-[[(6S)-6-amino-2,2-difluorocyclohexyl]amino]-5-fluoro-2-(3-pyrimidin-2-ylanilino)pyridine-3-carboxamide
CID 129192518
6-[[(1R)-2-aminocyclohexyl]amino]-5-fluoro-2-(3-methylanilino)pyridine-3-carboxamide
CID 163538424

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-7-ylamino)-6-[[3,3-difluoro-2-(methylamino)cyclohexyl]amino]-5-fluoropyridine-3-carboxamide?
The IUPAC name of 2-(1,3-benzothiazol-7-ylamino)-6-[[3,3-difluoro-2-(methylamino)cyclohexyl]amino]-5-fluoropyridine-3-carboxamide (CID 129192405) is 2-(1,3-benzothiazol-7-ylamino)-6-[[3,3-difluoro-2-(methylamino)cyclohexyl]amino]-5-fluoropyridine-3-carboxamide.
What is the SMILES notation for 2-(1,3-benzothiazol-7-ylamino)-6-[[3,3-difluoro-2-(methylamino)cyclohexyl]amino]-5-fluoropyridine-3-carboxamide?
The canonical SMILES for 2-(1,3-benzothiazol-7-ylamino)-6-[[3,3-difluoro-2-(methylamino)cyclohexyl]amino]-5-fluoropyridine-3-carboxamide is CNC1C(Nc2nc(Nc3cccc4ncsc34)c(C(N)=O)cc2F)CCCC1(F)F.
What is the InChIKey of 2-(1,3-benzothiazol-7-ylamino)-6-[[3,3-difluoro-2-(methylamino)cyclohexyl]amino]-5-fluoropyridine-3-carboxamide?
The InChIKey is UQTPUDINMBQXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6OS/c1-25-16-14(6-3-7-20(16,22)23)28-19-11(21)8-10(17(24)30)18(29-19)27-13-5-2-4-12-15(13)31-9-26-12/h2,4-5,8-9,14,16,25H,3,6-7H2,1H3,(H2,24,30)(H2,27,28,29).
What are the key properties of 2-(1,3-benzothiazol-7-ylamino)-6-[[3,3-difluoro-2-(methylamino)cyclohexyl]amino]-5-fluoropyridine-3-carboxamide?
2-(1,3-benzothiazol-7-ylamino)-6-[[3,3-difluoro-2-(methylamino)cyclohexyl]amino]-5-fluoropyridine-3-carboxamide has a molecular weight of 450.49 g/mol, XLogP of 3.86, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-7-ylamino)-6-[[3,3-difluoro-2-(methylamino)cyclohexyl]amino]-5-fluoropyridine-3-carboxamide is sourced from PubChem (CID 129192405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).