N-[(1S)-1-[4-[[7-[(1S)-2,2-difluoro-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide

C25H27F5N4O4S2 — CID 169218562

IUPACN-[(1S)-1-[4-[[7-[(1S)-2,2-difluoro-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide
SMILESCO[C@@H](c1c(Nc2ccc([C@H](N(C)C(=O)C3CCS(=O)(=O)CC3)C(F)(F)F)cc2)cnc2sc(C)nc12)C(F)F
InChIInChI=1S/C25H27F5N4O4S2/c1-13-32-19-18(20(38-3)22(26)27)17(12-31-23(19)39-13)33-16-6-4-14(5-7-16)21(25(28,29)30)34(2)24(35)15-8-10-40(36,37)11-9-15/h4-7,12,15,20-22,33H,8-11H2,1-3H3/t20-,21-/m0/s1
InChIKeyPAYLSDXOSCGRBN-SFTDATJTSA-N
MW606.64 g/mol
LogP5.58
Rot. Bonds8

About N-[(1S)-1-[4-[[7-[(1S)-2,2-difluoro-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide

N-[(1S)-1-[4-[[7-[(1S)-2,2-difluoro-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide (PubChem CID 169218562) has the molecular formula C25H27F5N4O4S2 and a molecular weight of 606.64 g/mol. Its IUPAC name is N-[(1S)-1-[4-[[7-[(1S)-2,2-difluoro-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[[7-[(1S)-2,2-difluoro-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide
PubChem CID169218562
Molecular FormulaC25H27F5N4O4S2
Molecular Weight606.64 g/mol
Exact Mass606.14
IUPAC NameN-[(1S)-1-[4-[[7-[(1S)-2,2-difluoro-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide
SMILESCO[C@@H](c1c(Nc2ccc([C@H](N(C)C(=O)C3CCS(=O)(=O)CC3)C(F)(F)F)cc2)cnc2sc(C)nc12)C(F)F
InChIInChI=1S/C25H27F5N4O4S2/c1-13-32-19-18(20(38-3)22(26)27)17(12-31-23(19)39-13)33-16-6-4-14(5-7-16)21(25(28,29)30)34(2)24(35)15-8-10-40(36,37)11-9-15/h4-7,12,15,20-22,33H,8-11H2,1-3H3/t20-,21-/m0/s1
InChIKeyPAYLSDXOSCGRBN-SFTDATJTSA-N
XLogP5.58
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.64
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(1S)-1-[4-[[7-[(1S)-2,2-difluoro-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide with MolForge

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Related Compounds

US20230312601, Example 18
CID 169218506
US20230312601, Example 39
CID 169218516
US20230312601, Example 8
CID 169218587
US20230312601, Example 27
CID 169218588
US20230312601, Example 15
CID 169218590
US20230312601, Example 22
CID 169218593
US20230312601, Example 12
CID 169218594
US20230312601, Example 31
CID 169218600
US20230312601, Example 3
CID 169218613
US20230312601, Example 1
CID 169218639
US20230312601, Example 17
CID 169218505
US20230312601, Example 37
CID 169218521

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[[7-[(1S)-2,2-difluoro-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide?
The IUPAC name of N-[(1S)-1-[4-[[7-[(1S)-2,2-difluoro-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide (CID 169218562) is N-[(1S)-1-[4-[[7-[(1S)-2,2-difluoro-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-[4-[[7-[(1S)-2,2-difluoro-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-[[7-[(1S)-2,2-difluoro-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide is CO[C@@H](c1c(Nc2ccc([C@H](N(C)C(=O)C3CCS(=O)(=O)CC3)C(F)(F)F)cc2)cnc2sc(C)nc12)C(F)F.
What is the InChIKey of N-[(1S)-1-[4-[[7-[(1S)-2,2-difluoro-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide?
The InChIKey is PAYLSDXOSCGRBN-SFTDATJTSA-N. The full InChI is InChI=1S/C25H27F5N4O4S2/c1-13-32-19-18(20(38-3)22(26)27)17(12-31-23(19)39-13)33-16-6-4-14(5-7-16)21(25(28,29)30)34(2)24(35)15-8-10-40(36,37)11-9-15/h4-7,12,15,20-22,33H,8-11H2,1-3H3/t20-,21-/m0/s1.
What are the key properties of N-[(1S)-1-[4-[[7-[(1S)-2,2-difluoro-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide?
N-[(1S)-1-[4-[[7-[(1S)-2,2-difluoro-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide has a molecular weight of 606.64 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[[7-[(1S)-2,2-difluoro-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide is sourced from PubChem (CID 169218562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).