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

C27H31F4N5O4S — CID 169218600

IUPACN-[(1S)-1-[4-[[7-[(1R)-2,2-difluoro-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]-2,2-difluoroethyl]-1-(2-hydroxyacetyl)-N-methylpiperidine-4-carboxamide
SMILESCO[C@H](c1c(Nc2ccc([C@@H](C(F)F)N(C)C(=O)C3CCN(C(=O)CO)CC3)cc2)cnc2sc(C)nc12)C(F)F
InChIInChI=1S/C27H31F4N5O4S/c1-14-33-21-20(23(40-3)25(30)31)18(12-32-26(21)41-14)34-17-6-4-15(5-7-17)22(24(28)29)35(2)27(39)16-8-10-36(11-9-16)19(38)13-37/h4-7,12,16,22-25,34,37H,8-11,13H2,1-3H3/t22-,23+/m0/s1
InChIKeyVGDWPJCTTRNTSX-XZOQPEGZSA-N
MW597.64 g/mol
LogP4.69
Rot. Bonds10

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

N-[(1S)-1-[4-[[7-[(1R)-2,2-difluoro-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]-2,2-difluoroethyl]-1-(2-hydroxyacetyl)-N-methylpiperidine-4-carboxamide (PubChem CID 169218600) has the molecular formula C27H31F4N5O4S and a molecular weight of 597.64 g/mol. Its IUPAC name is N-[(1S)-1-[4-[[7-[(1R)-2,2-difluoro-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]-2,2-difluoroethyl]-1-(2-hydroxyacetyl)-N-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[[7-[(1R)-2,2-difluoro-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]-2,2-difluoroethyl]-1-(2-hydroxyacetyl)-N-methylpiperidine-4-carboxamide
PubChem CID169218600
Molecular FormulaC27H31F4N5O4S
Molecular Weight597.64 g/mol
Exact Mass597.20
IUPAC NameN-[(1S)-1-[4-[[7-[(1R)-2,2-difluoro-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]-2,2-difluoroethyl]-1-(2-hydroxyacetyl)-N-methylpiperidine-4-carboxamide
SMILESCO[C@H](c1c(Nc2ccc([C@@H](C(F)F)N(C)C(=O)C3CCN(C(=O)CO)CC3)cc2)cnc2sc(C)nc12)C(F)F
InChIInChI=1S/C27H31F4N5O4S/c1-14-33-21-20(23(40-3)25(30)31)18(12-32-26(21)41-14)34-17-6-4-15(5-7-17)22(24(28)29)35(2)27(39)16-8-10-36(11-9-16)19(38)13-37/h4-7,12,16,22-25,34,37H,8-11,13H2,1-3H3/t22-,23+/m0/s1
InChIKeyVGDWPJCTTRNTSX-XZOQPEGZSA-N
XLogP4.69
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.64
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

US20230312601, Example 18
CID 169218506
US20230312601, Example 5
CID 169218562
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 3
CID 169218613
US20230312601, Example 1
CID 169218639
US20230312601, Example 17
CID 169218505
US20230312601, Example 37
CID 169218521
US20230312601, Example 20
CID 169218525

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[[7-[(1R)-2,2-difluoro-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]-2,2-difluoroethyl]-1-(2-hydroxyacetyl)-N-methylpiperidine-4-carboxamide?
The IUPAC name of N-[(1S)-1-[4-[[7-[(1R)-2,2-difluoro-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]-2,2-difluoroethyl]-1-(2-hydroxyacetyl)-N-methylpiperidine-4-carboxamide (CID 169218600) is N-[(1S)-1-[4-[[7-[(1R)-2,2-difluoro-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]-2,2-difluoroethyl]-1-(2-hydroxyacetyl)-N-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-[4-[[7-[(1R)-2,2-difluoro-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]-2,2-difluoroethyl]-1-(2-hydroxyacetyl)-N-methylpiperidine-4-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-[[7-[(1R)-2,2-difluoro-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]-2,2-difluoroethyl]-1-(2-hydroxyacetyl)-N-methylpiperidine-4-carboxamide is CO[C@H](c1c(Nc2ccc([C@@H](C(F)F)N(C)C(=O)C3CCN(C(=O)CO)CC3)cc2)cnc2sc(C)nc12)C(F)F.
What is the InChIKey of N-[(1S)-1-[4-[[7-[(1R)-2,2-difluoro-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]-2,2-difluoroethyl]-1-(2-hydroxyacetyl)-N-methylpiperidine-4-carboxamide?
The InChIKey is VGDWPJCTTRNTSX-XZOQPEGZSA-N. The full InChI is InChI=1S/C27H31F4N5O4S/c1-14-33-21-20(23(40-3)25(30)31)18(12-32-26(21)41-14)34-17-6-4-15(5-7-17)22(24(28)29)35(2)27(39)16-8-10-36(11-9-16)19(38)13-37/h4-7,12,16,22-25,34,37H,8-11,13H2,1-3H3/t22-,23+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[[7-[(1R)-2,2-difluoro-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]-2,2-difluoroethyl]-1-(2-hydroxyacetyl)-N-methylpiperidine-4-carboxamide?
N-[(1S)-1-[4-[[7-[(1R)-2,2-difluoro-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]-2,2-difluoroethyl]-1-(2-hydroxyacetyl)-N-methylpiperidine-4-carboxamide has a molecular weight of 597.64 g/mol, XLogP of 4.69, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[[7-[(1R)-2,2-difluoro-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]-2,2-difluoroethyl]-1-(2-hydroxyacetyl)-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 169218600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).