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

C27H32F3N5O4S — CID 169218525

IUPAC1-(2-hydroxyacetyl)-N-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[[7-[(1S)-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(=O)CO)CC3)C(F)(F)F)cc2)cnc2sc(C)nc12
InChIInChI=1S/C27H32F3N5O4S/c1-15(39-4)22-20(13-31-25-23(22)32-16(2)40-25)33-19-7-5-17(6-8-19)24(27(28,29)30)34(3)26(38)18-9-11-35(12-10-18)21(37)14-36/h5-8,13,15,18,24,33,36H,9-12,14H2,1-4H3/t15-,24-/m0/s1
InChIKeyACZGDAJZNXGWSF-OWJWWREXSA-N
MW579.65 g/mol
LogP4.74
Rot. Bonds8

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

1-(2-hydroxyacetyl)-N-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]piperidine-4-carboxamide (PubChem CID 169218525) has the molecular formula C27H32F3N5O4S and a molecular weight of 579.65 g/mol. Its IUPAC name is 1-(2-hydroxyacetyl)-N-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2-hydroxyacetyl)-N-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]piperidine-4-carboxamide
PubChem CID169218525
Molecular FormulaC27H32F3N5O4S
Molecular Weight579.65 g/mol
Exact Mass579.21
IUPAC Name1-(2-hydroxyacetyl)-N-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[[7-[(1S)-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(=O)CO)CC3)C(F)(F)F)cc2)cnc2sc(C)nc12
InChIInChI=1S/C27H32F3N5O4S/c1-15(39-4)22-20(13-31-25-23(22)32-16(2)40-25)33-19-7-5-17(6-8-19)24(27(28,29)30)34(3)26(38)18-9-11-35(12-10-18)21(37)14-36/h5-8,13,15,18,24,33,36H,9-12,14H2,1-4H3/t15-,24-/m0/s1
InChIKeyACZGDAJZNXGWSF-OWJWWREXSA-N
XLogP4.74
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.65
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-(2-hydroxyacetyl)-N-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]piperidine-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 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 1-(2-hydroxyacetyl)-N-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-(2-hydroxyacetyl)-N-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]piperidine-4-carboxamide (CID 169218525) is 1-(2-hydroxyacetyl)-N-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[[7-[(1S)-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-(2-hydroxyacetyl)-N-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(2-hydroxyacetyl)-N-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[[7-[(1S)-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(=O)CO)CC3)C(F)(F)F)cc2)cnc2sc(C)nc12.
What is the InChIKey of 1-(2-hydroxyacetyl)-N-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]piperidine-4-carboxamide?
The InChIKey is ACZGDAJZNXGWSF-OWJWWREXSA-N. The full InChI is InChI=1S/C27H32F3N5O4S/c1-15(39-4)22-20(13-31-25-23(22)32-16(2)40-25)33-19-7-5-17(6-8-19)24(27(28,29)30)34(3)26(38)18-9-11-35(12-10-18)21(37)14-36/h5-8,13,15,18,24,33,36H,9-12,14H2,1-4H3/t15-,24-/m0/s1.
What are the key properties of 1-(2-hydroxyacetyl)-N-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]piperidine-4-carboxamide?
1-(2-hydroxyacetyl)-N-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]piperidine-4-carboxamide has a molecular weight of 579.65 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyacetyl)-N-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 169218525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).