1-(3-hydroxypropanoyl)-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

C28H34F3N5O4S — CID 169218593

IUPAC1-(3-hydroxypropanoyl)-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)CCO)CC3)C(F)(F)F)cc2)cnc2sc(C)nc12
InChIInChI=1S/C28H34F3N5O4S/c1-16(40-4)23-21(15-32-26-24(23)33-17(2)41-26)34-20-7-5-18(6-8-20)25(28(29,30)31)35(3)27(39)19-9-12-36(13-10-19)22(38)11-14-37/h5-8,15-16,19,25,34,37H,9-14H2,1-4H3/t16-,25-/m0/s1
InChIKeyDAUPXGPKMHFQBI-LMKMVOKYSA-N
MW593.67 g/mol
LogP5.13
Rot. Bonds9

About 1-(3-hydroxypropanoyl)-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-(3-hydroxypropanoyl)-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 169218593) has the molecular formula C28H34F3N5O4S and a molecular weight of 593.67 g/mol. Its IUPAC name is 1-(3-hydroxypropanoyl)-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-(3-hydroxypropanoyl)-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 CID169218593
Molecular FormulaC28H34F3N5O4S
Molecular Weight593.67 g/mol
Exact Mass593.23
IUPAC Name1-(3-hydroxypropanoyl)-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)CCO)CC3)C(F)(F)F)cc2)cnc2sc(C)nc12
InChIInChI=1S/C28H34F3N5O4S/c1-16(40-4)23-21(15-32-26-24(23)33-17(2)41-26)34-20-7-5-18(6-8-20)25(28(29,30)31)35(3)27(39)19-9-12-36(13-10-19)22(38)11-14-37/h5-8,15-16,19,25,34,37H,9-14H2,1-4H3/t16-,25-/m0/s1
InChIKeyDAUPXGPKMHFQBI-LMKMVOKYSA-N
XLogP5.13
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.67
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-(3-hydroxypropanoyl)-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 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
US20230312601, Example 20
CID 169218525

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropanoyl)-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-(3-hydroxypropanoyl)-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 169218593) is 1-(3-hydroxypropanoyl)-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-(3-hydroxypropanoyl)-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-(3-hydroxypropanoyl)-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)CCO)CC3)C(F)(F)F)cc2)cnc2sc(C)nc12.
What is the InChIKey of 1-(3-hydroxypropanoyl)-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 DAUPXGPKMHFQBI-LMKMVOKYSA-N. The full InChI is InChI=1S/C28H34F3N5O4S/c1-16(40-4)23-21(15-32-26-24(23)33-17(2)41-26)34-20-7-5-18(6-8-20)25(28(29,30)31)35(3)27(39)19-9-12-36(13-10-19)22(38)11-14-37/h5-8,15-16,19,25,34,37H,9-14H2,1-4H3/t16-,25-/m0/s1.
What are the key properties of 1-(3-hydroxypropanoyl)-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-(3-hydroxypropanoyl)-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 593.67 g/mol, XLogP of 5.13, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropanoyl)-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 169218593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).