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

C27H32F3N5O3S — CID 169218626

IUPAC1-acetyl-N-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[[7-[(1R)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]piperidine-4-carboxamide
SMILESCO[C@H](C)c1c(Nc2ccc([C@H](N(C)C(=O)C3CCN(C(C)=O)CC3)C(F)(F)F)cc2)cnc2sc(C)nc12
InChIInChI=1S/C27H32F3N5O3S/c1-15(38-5)22-21(14-31-25-23(22)32-16(2)39-25)33-20-8-6-18(7-9-20)24(27(28,29)30)34(4)26(37)19-10-12-35(13-11-19)17(3)36/h6-9,14-15,19,24,33H,10-13H2,1-5H3/t15-,24+/m1/s1
InChIKeyDQJAPUIJRWVDQQ-MYYSRTQBSA-N
MW563.65 g/mol
LogP5.77
Rot. Bonds7

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

1-acetyl-N-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[[7-[(1R)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]piperidine-4-carboxamide (PubChem CID 169218626) has the molecular formula C27H32F3N5O3S and a molecular weight of 563.65 g/mol. Its IUPAC name is 1-acetyl-N-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[[7-[(1R)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[[7-[(1R)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]piperidine-4-carboxamide
PubChem CID169218626
Molecular FormulaC27H32F3N5O3S
Molecular Weight563.65 g/mol
Exact Mass563.22
IUPAC Name1-acetyl-N-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[[7-[(1R)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]piperidine-4-carboxamide
SMILESCO[C@H](C)c1c(Nc2ccc([C@H](N(C)C(=O)C3CCN(C(C)=O)CC3)C(F)(F)F)cc2)cnc2sc(C)nc12
InChIInChI=1S/C27H32F3N5O3S/c1-15(38-5)22-21(14-31-25-23(22)32-16(2)39-25)33-20-8-6-18(7-9-20)24(27(28,29)30)34(4)26(37)19-10-12-35(13-11-19)17(3)36/h6-9,14-15,19,24,33H,10-13H2,1-5H3/t15-,24+/m1/s1
InChIKeyDQJAPUIJRWVDQQ-MYYSRTQBSA-N
XLogP5.77
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.65
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[[7-[(1R)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-acetyl-N-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[[7-[(1R)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]piperidine-4-carboxamide (CID 169218626) is 1-acetyl-N-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[[7-[(1R)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-N-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[[7-[(1R)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-N-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[[7-[(1R)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]piperidine-4-carboxamide is CO[C@H](C)c1c(Nc2ccc([C@H](N(C)C(=O)C3CCN(C(C)=O)CC3)C(F)(F)F)cc2)cnc2sc(C)nc12.
What is the InChIKey of 1-acetyl-N-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[[7-[(1R)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]piperidine-4-carboxamide?
The InChIKey is DQJAPUIJRWVDQQ-MYYSRTQBSA-N. The full InChI is InChI=1S/C27H32F3N5O3S/c1-15(38-5)22-21(14-31-25-23(22)32-16(2)39-25)33-20-8-6-18(7-9-20)24(27(28,29)30)34(4)26(37)19-10-12-35(13-11-19)17(3)36/h6-9,14-15,19,24,33H,10-13H2,1-5H3/t15-,24+/m1/s1.
What are the key properties of 1-acetyl-N-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[[7-[(1R)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]piperidine-4-carboxamide?
1-acetyl-N-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[[7-[(1R)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]piperidine-4-carboxamide has a molecular weight of 563.65 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[[7-[(1R)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 169218626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).