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

C27H33F2N5O3S — CID 169218648

IUPAC1-acetyl-N-[(1S)-2,2-difluoro-1-[4-[[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methylpiperidine-4-carboxamide
SMILESCO[C@@H](C)c1c(Nc2ccc([C@@H](C(F)F)N(C)C(=O)C3CCN(C(C)=O)CC3)cc2)cnc2sc(C)nc12
InChIInChI=1S/C27H33F2N5O3S/c1-15(37-5)22-21(14-30-26-23(22)31-16(2)38-26)32-20-8-6-18(7-9-20)24(25(28)29)33(4)27(36)19-10-12-34(13-11-19)17(3)35/h6-9,14-15,19,24-25,32H,10-13H2,1-5H3/t15-,24-/m0/s1
InChIKeyGSBFISAOEXKPMF-OWJWWREXSA-N
MW545.66 g/mol
LogP5.47
Rot. Bonds8

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

1-acetyl-N-[(1S)-2,2-difluoro-1-[4-[[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methylpiperidine-4-carboxamide (PubChem CID 169218648) has the molecular formula C27H33F2N5O3S and a molecular weight of 545.66 g/mol. Its IUPAC name is 1-acetyl-N-[(1S)-2,2-difluoro-1-[4-[[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-[(1S)-2,2-difluoro-1-[4-[[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methylpiperidine-4-carboxamide
PubChem CID169218648
Molecular FormulaC27H33F2N5O3S
Molecular Weight545.66 g/mol
Exact Mass545.23
IUPAC Name1-acetyl-N-[(1S)-2,2-difluoro-1-[4-[[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methylpiperidine-4-carboxamide
SMILESCO[C@@H](C)c1c(Nc2ccc([C@@H](C(F)F)N(C)C(=O)C3CCN(C(C)=O)CC3)cc2)cnc2sc(C)nc12
InChIInChI=1S/C27H33F2N5O3S/c1-15(37-5)22-21(14-30-26-23(22)31-16(2)38-26)32-20-8-6-18(7-9-20)24(25(28)29)33(4)27(36)19-10-12-34(13-11-19)17(3)35/h6-9,14-15,19,24-25,32H,10-13H2,1-5H3/t15-,24-/m0/s1
InChIKeyGSBFISAOEXKPMF-OWJWWREXSA-N
XLogP5.47
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.66
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

US20230312601, Example 18
CID 169218506
US20230312601, Example 39
CID 169218516
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 31
CID 169218600
US20230312601, Example 3
CID 169218613
US20230312601, Example 1
CID 169218639
US20230312601, Example 17
CID 169218505

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[(1S)-2,2-difluoro-1-[4-[[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methylpiperidine-4-carboxamide?
The IUPAC name of 1-acetyl-N-[(1S)-2,2-difluoro-1-[4-[[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methylpiperidine-4-carboxamide (CID 169218648) is 1-acetyl-N-[(1S)-2,2-difluoro-1-[4-[[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methylpiperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-N-[(1S)-2,2-difluoro-1-[4-[[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methylpiperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-N-[(1S)-2,2-difluoro-1-[4-[[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methylpiperidine-4-carboxamide is CO[C@@H](C)c1c(Nc2ccc([C@@H](C(F)F)N(C)C(=O)C3CCN(C(C)=O)CC3)cc2)cnc2sc(C)nc12.
What is the InChIKey of 1-acetyl-N-[(1S)-2,2-difluoro-1-[4-[[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methylpiperidine-4-carboxamide?
The InChIKey is GSBFISAOEXKPMF-OWJWWREXSA-N. The full InChI is InChI=1S/C27H33F2N5O3S/c1-15(37-5)22-21(14-30-26-23(22)31-16(2)38-26)32-20-8-6-18(7-9-20)24(25(28)29)33(4)27(36)19-10-12-34(13-11-19)17(3)35/h6-9,14-15,19,24-25,32H,10-13H2,1-5H3/t15-,24-/m0/s1.
What are the key properties of 1-acetyl-N-[(1S)-2,2-difluoro-1-[4-[[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methylpiperidine-4-carboxamide?
1-acetyl-N-[(1S)-2,2-difluoro-1-[4-[[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methylpiperidine-4-carboxamide has a molecular weight of 545.66 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[(1S)-2,2-difluoro-1-[4-[[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 169218648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).