3-[7-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-methyl-2,3-dioxoquinoxalin-1-yl]-N-(1,1-dioxothiolan-3-yl)propanamide

C27H32ClF2N7O5S — CID 170736755

IUPAC3-[7-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-methyl-2,3-dioxoquinoxalin-1-yl]-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESC[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(=O)NC3CCS(=O)(=O)C3)c(=O)c(=O)n4C)n2)C[C@H](C)C1(F)F
InChIInChI=1S/C27H32ClF2N7O5S/c1-15-12-36(13-16(2)27(15,29)30)26-31-11-19(28)23(34-26)33-17-4-5-20-21(10-17)37(25(40)24(39)35(20)3)8-6-22(38)32-18-7-9-43(41,42)14-18/h4-5,10-11,15-16,18H,6-9,12-14H2,1-3H3,(H,32,38)(H,31,33,34)/t15-,16+,18?
InChIKeyJMCOKWOCFOFDEE-BYICEURKSA-N
MW640.11 g/mol
LogP2.31
Rot. Bonds7

About 3-[7-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-methyl-2,3-dioxoquinoxalin-1-yl]-N-(1,1-dioxothiolan-3-yl)propanamide

3-[7-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-methyl-2,3-dioxoquinoxalin-1-yl]-N-(1,1-dioxothiolan-3-yl)propanamide (PubChem CID 170736755) has the molecular formula C27H32ClF2N7O5S and a molecular weight of 640.11 g/mol. Its IUPAC name is 3-[7-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-methyl-2,3-dioxoquinoxalin-1-yl]-N-(1,1-dioxothiolan-3-yl)propanamide.

Molecular Properties

Compound Name3-[7-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-methyl-2,3-dioxoquinoxalin-1-yl]-N-(1,1-dioxothiolan-3-yl)propanamide
PubChem CID170736755
Molecular FormulaC27H32ClF2N7O5S
Molecular Weight640.11 g/mol
Exact Mass639.18
IUPAC Name3-[7-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-methyl-2,3-dioxoquinoxalin-1-yl]-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESC[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(=O)NC3CCS(=O)(=O)C3)c(=O)c(=O)n4C)n2)C[C@H](C)C1(F)F
InChIInChI=1S/C27H32ClF2N7O5S/c1-15-12-36(13-16(2)27(15,29)30)26-31-11-19(28)23(34-26)33-17-4-5-20-21(10-17)37(25(40)24(39)35(20)3)8-6-22(38)32-18-7-9-43(41,42)14-18/h4-5,10-11,15-16,18H,6-9,12-14H2,1-3H3,(H,32,38)(H,31,33,34)/t15-,16+,18?
InChIKeyJMCOKWOCFOFDEE-BYICEURKSA-N
XLogP2.31
TPSA148.29 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.11
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-[7-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-methyl-2,3-dioxoquinoxalin-1-yl]-N-(1,1-dioxothiolan-3-yl)propanamide with MolForge

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Related Compounds

3-[7-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-methyl-2,3-dioxoquinoxalin-1-yl]-N-(1-methylazetidin-3-yl)propanamide
CID 170736745
3-[7-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-methyl-2,3-dioxoquinoxalin-1-yl]-N-[3-(dimethylamino)propyl]propanamide
CID 170736693
6-[[5-chloro-2-(4,4-difluoro-3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]amino]-4-(cyclobutylmethyl)-1-methylquinoxaline-2,3-dione
CID 170736713
6-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-[3-hydroxy-3-(oxetan-3-ylamino)propyl]-1-methylquinoxaline-2,3-dione
CID 170736769
3-[6-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl]-N-methylpropanamide
CID 170736748
2-[6-[[2-[(3R,5S)-3-(2-aminoethyl)-4,4-difluoro-5-methylpiperidin-1-yl]-5-chloropyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
CID 171525960
3-[7-[[5-chloro-2-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-(oxetan-3-ylmethyl)-2,3-dioxoquinoxalin-1-yl]-N-methylpropanamide
CID 170736792
2-[[(3S,5S)-1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]isoindole-1,3-dione
CID 171525961
6-[[5-chloro-2-[(3S,5R)-4-fluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-[2-[1-(diethyl-λ3-iodanyl)oxycyclobutyl]ethyl]-1-methylquinoxaline-2,3-dione
CID 170736705
2-[6-[[2-[3-(2-aminoethyl)-4,4-difluoro-5-methylpiperidin-1-yl]-5-chloropyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxypropanamide
CID 177255590
2-[6-[[5-chloro-2-[(5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
CID 135137908
2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-ethylacetamide
CID 135138050

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-methyl-2,3-dioxoquinoxalin-1-yl]-N-(1,1-dioxothiolan-3-yl)propanamide?
The IUPAC name of 3-[7-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-methyl-2,3-dioxoquinoxalin-1-yl]-N-(1,1-dioxothiolan-3-yl)propanamide (CID 170736755) is 3-[7-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-methyl-2,3-dioxoquinoxalin-1-yl]-N-(1,1-dioxothiolan-3-yl)propanamide.
What is the SMILES notation for 3-[7-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-methyl-2,3-dioxoquinoxalin-1-yl]-N-(1,1-dioxothiolan-3-yl)propanamide?
The canonical SMILES for 3-[7-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-methyl-2,3-dioxoquinoxalin-1-yl]-N-(1,1-dioxothiolan-3-yl)propanamide is C[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(=O)NC3CCS(=O)(=O)C3)c(=O)c(=O)n4C)n2)C[C@H](C)C1(F)F.
What is the InChIKey of 3-[7-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-methyl-2,3-dioxoquinoxalin-1-yl]-N-(1,1-dioxothiolan-3-yl)propanamide?
The InChIKey is JMCOKWOCFOFDEE-BYICEURKSA-N. The full InChI is InChI=1S/C27H32ClF2N7O5S/c1-15-12-36(13-16(2)27(15,29)30)26-31-11-19(28)23(34-26)33-17-4-5-20-21(10-17)37(25(40)24(39)35(20)3)8-6-22(38)32-18-7-9-43(41,42)14-18/h4-5,10-11,15-16,18H,6-9,12-14H2,1-3H3,(H,32,38)(H,31,33,34)/t15-,16+,18?.
What are the key properties of 3-[7-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-methyl-2,3-dioxoquinoxalin-1-yl]-N-(1,1-dioxothiolan-3-yl)propanamide?
3-[7-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-methyl-2,3-dioxoquinoxalin-1-yl]-N-(1,1-dioxothiolan-3-yl)propanamide has a molecular weight of 640.11 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-methyl-2,3-dioxoquinoxalin-1-yl]-N-(1,1-dioxothiolan-3-yl)propanamide is sourced from PubChem (CID 170736755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).