1-[1-(1,1-difluoroethyl)cyclopropyl]-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(3-fluoro-3-methylcyclobutyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(furan-3-yl)ethanone;2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(3-methoxyphenyl)ethanone;methane

C99H105F7N24O10S4 — CID 162095064

About 1-[1-(1,1-difluoroethyl)cyclopropyl]-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(3-fluoro-3-methylcyclobutyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(furan-3-yl)ethanone;2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(3-methoxyphenyl)ethanone;methane

1-[1-(1,1-difluoroethyl)cyclopropyl]-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(3-fluoro-3-methylcyclobutyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(furan-3-yl)ethanone;2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(3-methoxyphenyl)ethanone;methane (PubChem CID 162095064) has the molecular formula C99H105F7N24O10S4 and a molecular weight of 2052.34 g/mol. Its IUPAC name is 1-[1-(1,1-difluoroethyl)cyclopropyl]-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(3-fluoro-3-methylcyclobutyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(furan-3-yl)ethanone;2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(3-methoxyphenyl)ethanone;methane.

Molecular Properties

• Compound Name: 1-[1-(1,1-difluoroethyl)cyclopropyl]-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(3-fluoro-3-methylcyclobutyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(furan-3-yl)ethanone;2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(3-methoxyphenyl)ethanone;methane
• PubChem CID: 162095064
• Molecular Formula: C99H105F7N24O10S4
• Molecular Weight: 2052.34 g/mol
• Exact Mass: 2050.72
• IUPAC Name: 1-[1-(1,1-difluoroethyl)cyclopropyl]-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(3-fluoro-3-methylcyclobutyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(furan-3-yl)ethanone;2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(3-methoxyphenyl)ethanone;methane
• SMILES: C.C.COc1cccc(C(=O)CC2CN(C(=O)c3nc(N[C@@H](C)c4cncc(F)c4)nc4nc(C)sc34)C2)c1.Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)N3CC(CC(=O)C4(C(C)(F)F)CC4)C3)c2s1.Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)N3CC(CC(=O)C4CC(C)(F)C4)C3)c2s1.Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)N3CC(CC(=O)c4ccoc4)C3)c2s1
• InChI: InChI=1S/C26H25FN6O3S.C24H25F3N6O2S.C24H26F2N6O2S.C23H21FN6O3S.2CH4/c1-14(18-8-19(27)11-28-10-18)29-26-31-22(23-24(32-26)30-15(2)37-23)25(35)33-12-16(13-33)7-21(34)17-5-4-6-20(9-17)36-3;1-12(15-7-16(25)9-28-8-15)29-22-31-18(19-20(32-22)30-13(2)36-19)21(35)33-10-14(11-33)6-17(34)24(4-5-24)23(3,26)27;1-12(15-5-17(25)9-27-8-15)28-23-30-19(20-21(31-23)29-13(2)35-20)22(34)32-10-14(11-32)4-18(33)16-6-24(3,26)7-16;1-12(16-6-17(24)8-25-7-16)26-23-28-19(20-21(29-23)27-13(2)34-20)22(32)30-9-14(10-30)5-18(31)15-3-4-33-11-15;;/h4-6,8-11,14,16H,7,12-13H2,1-3H3,(H,29,31,32);7-9,12,14H,4-6,10-11H2,1-3H3,(H,29,31,32);5,8-9,12,14,16H,4,6-7,10-11H2,1-3H3,(H,28,30,31);3-4,6-8,11-12,14H,5,9-10H2,1-2H3,(H,26,28,29);2*1H4/t14-;12-;12-,16?,24?;12-;;/m0000../s1
• InChIKey: ZEDDRQDUMNOBAQ-YKGSICRZSA-N
• XLogP: 18.61
• TPSA: 426.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 34
• Rotatable Bonds: 30
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2052.34
LogP ≤ 5	18.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	34

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,1-difluoroethyl)cyclopropyl]-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(3-fluoro-3-methylcyclobutyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(furan-3-yl)ethanone;2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(3-methoxyphenyl)ethanone;methane?

The IUPAC name of 1-[1-(1,1-difluoroethyl)cyclopropyl]-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(3-fluoro-3-methylcyclobutyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(furan-3-yl)ethanone;2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(3-methoxyphenyl)ethanone;methane (CID 162095064) is 1-[1-(1,1-difluoroethyl)cyclopropyl]-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(3-fluoro-3-methylcyclobutyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(furan-3-yl)ethanone;2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(3-methoxyphenyl)ethanone;methane.

What is the SMILES notation for 1-[1-(1,1-difluoroethyl)cyclopropyl]-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(3-fluoro-3-methylcyclobutyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(furan-3-yl)ethanone;2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(3-methoxyphenyl)ethanone;methane?

The canonical SMILES for 1-[1-(1,1-difluoroethyl)cyclopropyl]-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(3-fluoro-3-methylcyclobutyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(furan-3-yl)ethanone;2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(3-methoxyphenyl)ethanone;methane is C.C.COc1cccc(C(=O)CC2CN(C(=O)c3nc(N[C@@H](C)c4cncc(F)c4)nc4nc(C)sc34)C2)c1.Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)N3CC(CC(=O)C4(C(C)(F)F)CC4)C3)c2s1.Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)N3CC(CC(=O)C4CC(C)(F)C4)C3)c2s1.Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)N3CC(CC(=O)c4ccoc4)C3)c2s1.

What is the InChIKey of 1-[1-(1,1-difluoroethyl)cyclopropyl]-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(3-fluoro-3-methylcyclobutyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(furan-3-yl)ethanone;2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(3-methoxyphenyl)ethanone;methane?

The InChIKey is ZEDDRQDUMNOBAQ-YKGSICRZSA-N. The full InChI is InChI=1S/C26H25FN6O3S.C24H25F3N6O2S.C24H26F2N6O2S.C23H21FN6O3S.2CH4/c1-14(18-8-19(27)11-28-10-18)29-26-31-22(23-24(32-26)30-15(2)37-23)25(35)33-12-16(13-33)7-21(34)17-5-4-6-20(9-17)36-3;1-12(15-7-16(25)9-28-8-15)29-22-31-18(19-20(32-22)30-13(2)36-19)21(35)33-10-14(11-33)6-17(34)24(4-5-24)23(3,26)27;1-12(15-5-17(25)9-27-8-15)28-23-30-19(20-21(31-23)29-13(2)35-20)22(34)32-10-14(11-32)4-18(33)16-6-24(3,26)7-16;1-12(16-6-17(24)8-25-7-16)26-23-28-19(20-21(29-23)27-13(2)34-20)22(32)30-9-14(10-30)5-18(31)15-3-4-33-11-15;;/h4-6,8-11,14,16H,7,12-13H2,1-3H3,(H,29,31,32);7-9,12,14H,4-6,10-11H2,1-3H3,(H,29,31,32);5,8-9,12,14,16H,4,6-7,10-11H2,1-3H3,(H,28,30,31);3-4,6-8,11-12,14H,5,9-10H2,1-2H3,(H,26,28,29);2*1H4/t14-;12-;12-,16?,24?;12-;;/m0000../s1.

What are the key properties of 1-[1-(1,1-difluoroethyl)cyclopropyl]-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(3-fluoro-3-methylcyclobutyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(furan-3-yl)ethanone;2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(3-methoxyphenyl)ethanone;methane?

1-[1-(1,1-difluoroethyl)cyclopropyl]-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(3-fluoro-3-methylcyclobutyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(furan-3-yl)ethanone;2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(3-methoxyphenyl)ethanone;methane has a molecular weight of 2052.34 g/mol, XLogP of 18.61, 30 rotatable bonds, 4 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1,1-difluoroethyl)cyclopropyl]-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(3-fluoro-3-methylcyclobutyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(furan-3-yl)ethanone;2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(3-methoxyphenyl)ethanone;methane is sourced from PubChem (CID 162095064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).