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

C27H30F5N5O3S — CID 169218506

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

1-acetyl-N-[(1S)-1-[4-[[7-[(1R)-2,2-difluoro-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide (PubChem CID 169218506) has the molecular formula C27H30F5N5O3S and a molecular weight of 599.63 g/mol. Its IUPAC name is 1-acetyl-N-[(1S)-1-[4-[[7-[(1R)-2,2-difluoro-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-acetyl-N-[(1S)-1-[4-[[7-[(1R)-2,2-difluoro-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide
• PubChem CID: 169218506
• Molecular Formula: C27H30F5N5O3S
• Molecular Weight: 599.63 g/mol
• Exact Mass: 599.20
• IUPAC Name: 1-acetyl-N-[(1S)-1-[4-[[7-[(1R)-2,2-difluoro-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide
• SMILES: CO[C@H](c1c(Nc2ccc([C@H](N(C)C(=O)C3CCN(C(C)=O)CC3)C(F)(F)F)cc2)cnc2sc(C)nc12)C(F)F
• InChI: InChI=1S/C27H30F5N5O3S/c1-14-34-21-20(22(40-4)24(28)29)19(13-33-25(21)41-14)35-18-7-5-16(6-8-18)23(27(30,31)32)36(3)26(39)17-9-11-37(12-10-17)15(2)38/h5-8,13,17,22-24,35H,9-12H2,1-4H3/t22-,23+/m1/s1
• InChIKey: BUTBBLPIIYWSRL-PKTZIBPZSA-N
• XLogP: 6.02
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.63
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[(1S)-1-[4-[[7-[(1R)-2,2-difluoro-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide?

The IUPAC name of 1-acetyl-N-[(1S)-1-[4-[[7-[(1R)-2,2-difluoro-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide (CID 169218506) is 1-acetyl-N-[(1S)-1-[4-[[7-[(1R)-2,2-difluoro-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide.

What is the SMILES notation for 1-acetyl-N-[(1S)-1-[4-[[7-[(1R)-2,2-difluoro-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide?

The canonical SMILES for 1-acetyl-N-[(1S)-1-[4-[[7-[(1R)-2,2-difluoro-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide is CO[C@H](c1c(Nc2ccc([C@H](N(C)C(=O)C3CCN(C(C)=O)CC3)C(F)(F)F)cc2)cnc2sc(C)nc12)C(F)F.

What is the InChIKey of 1-acetyl-N-[(1S)-1-[4-[[7-[(1R)-2,2-difluoro-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide?

The InChIKey is BUTBBLPIIYWSRL-PKTZIBPZSA-N. The full InChI is InChI=1S/C27H30F5N5O3S/c1-14-34-21-20(22(40-4)24(28)29)19(13-33-25(21)41-14)35-18-7-5-16(6-8-18)23(27(30,31)32)36(3)26(39)17-9-11-37(12-10-17)15(2)38/h5-8,13,17,22-24,35H,9-12H2,1-4H3/t22-,23+/m1/s1.

What are the key properties of 1-acetyl-N-[(1S)-1-[4-[[7-[(1R)-2,2-difluoro-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide?

1-acetyl-N-[(1S)-1-[4-[[7-[(1R)-2,2-difluoro-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide has a molecular weight of 599.63 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyl-N-[(1S)-1-[4-[[7-[(1R)-2,2-difluoro-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 169218506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).