1-[(2R)-2,3-dihydroxypropanoyl]-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

C28H34F3N5O5S — CID 169218588

IUPAC1-[(2R)-2,3-dihydroxypropanoyl]-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)[C@H](O)CO)CC3)C(F)(F)F)cc2)cnc2sc(C)nc12
InChIInChI=1S/C28H34F3N5O5S/c1-15(41-4)22-20(13-32-25-23(22)33-16(2)42-25)34-19-7-5-17(6-8-19)24(28(29,30)31)35(3)26(39)18-9-11-36(12-10-18)27(40)21(38)14-37/h5-8,13,15,18,21,24,34,37-38H,9-12,14H2,1-4H3/t15-,21+,24-/m0/s1
InChIKeyNJJRZEJSNBQEKZ-HXKVFGNASA-N
MW609.67 g/mol
LogP4.10
Rot. Bonds9

About 1-[(2R)-2,3-dihydroxypropanoyl]-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-[(2R)-2,3-dihydroxypropanoyl]-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 169218588) has the molecular formula C28H34F3N5O5S and a molecular weight of 609.67 g/mol. Its IUPAC name is 1-[(2R)-2,3-dihydroxypropanoyl]-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-[(2R)-2,3-dihydroxypropanoyl]-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 CID169218588
Molecular FormulaC28H34F3N5O5S
Molecular Weight609.67 g/mol
Exact Mass609.22
IUPAC Name1-[(2R)-2,3-dihydroxypropanoyl]-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)[C@H](O)CO)CC3)C(F)(F)F)cc2)cnc2sc(C)nc12
InChIInChI=1S/C28H34F3N5O5S/c1-15(41-4)22-20(13-32-25-23(22)33-16(2)42-25)34-19-7-5-17(6-8-19)24(28(29,30)31)35(3)26(39)18-9-11-36(12-10-18)27(40)21(38)14-37/h5-8,13,15,18,21,24,34,37-38H,9-12,14H2,1-4H3/t15-,21+,24-/m0/s1
InChIKeyNJJRZEJSNBQEKZ-HXKVFGNASA-N
XLogP4.10
TPSA128.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.67
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[(2R)-2,3-dihydroxypropanoyl]-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 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
US20230312601, Example 20
CID 169218525

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2,3-dihydroxypropanoyl]-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-[(2R)-2,3-dihydroxypropanoyl]-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 169218588) is 1-[(2R)-2,3-dihydroxypropanoyl]-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-[(2R)-2,3-dihydroxypropanoyl]-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-[(2R)-2,3-dihydroxypropanoyl]-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)[C@H](O)CO)CC3)C(F)(F)F)cc2)cnc2sc(C)nc12.
What is the InChIKey of 1-[(2R)-2,3-dihydroxypropanoyl]-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 NJJRZEJSNBQEKZ-HXKVFGNASA-N. The full InChI is InChI=1S/C28H34F3N5O5S/c1-15(41-4)22-20(13-32-25-23(22)33-16(2)42-25)34-19-7-5-17(6-8-19)24(28(29,30)31)35(3)26(39)18-9-11-36(12-10-18)27(40)21(38)14-37/h5-8,13,15,18,21,24,34,37-38H,9-12,14H2,1-4H3/t15-,21+,24-/m0/s1.
What are the key properties of 1-[(2R)-2,3-dihydroxypropanoyl]-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-[(2R)-2,3-dihydroxypropanoyl]-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 609.67 g/mol, XLogP of 4.10, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2,3-dihydroxypropanoyl]-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 169218588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).