4-[[(1S,2R)-2-(2,2-difluoroethoxy)cyclobutyl]amino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide

C19H20F2N6O5S — CID 171819272

About 4-[[(1S,2R)-2-(2,2-difluoroethoxy)cyclobutyl]amino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide

4-[[(1S,2R)-2-(2,2-difluoroethoxy)cyclobutyl]amino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide (PubChem CID 171819272) has the molecular formula C19H20F2N6O5S and a molecular weight of 482.47 g/mol. Its IUPAC name is 4-[[(1S,2R)-2-(2,2-difluoroethoxy)cyclobutyl]amino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[(1S,2R)-2-(2,2-difluoroethoxy)cyclobutyl]amino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide
• PubChem CID: 171819272
• Molecular Formula: C19H20F2N6O5S
• Molecular Weight: 482.47 g/mol
• Exact Mass: 482.12
• IUPAC Name: 4-[[(1S,2R)-2-(2,2-difluoroethoxy)cyclobutyl]amino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide
• SMILES: COc1c(N[C@H]2CC[C@H]2OCC(F)F)cc(C(=O)Nc2nnc(-n3nccc3C)s2)oc1=O
• InChI: InChI=1S/C19H20F2N6O5S/c1-9-5-6-22-27(9)19-26-25-18(33-19)24-16(28)13-7-11(15(30-2)17(29)32-13)23-10-3-4-12(10)31-8-14(20)21/h5-7,10,12,14,23H,3-4,8H2,1-2H3,(H,24,25,28)/t10-,12+/m0/s1
• InChIKey: VCVIMMGFAKAFQG-CMPLNLGQSA-N
• XLogP: 2.47
• TPSA: 133.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.47
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2R)-2-(2,2-difluoroethoxy)cyclobutyl]amino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide?

The IUPAC name of 4-[[(1S,2R)-2-(2,2-difluoroethoxy)cyclobutyl]amino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide (CID 171819272) is 4-[[(1S,2R)-2-(2,2-difluoroethoxy)cyclobutyl]amino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide.

What is the SMILES notation for 4-[[(1S,2R)-2-(2,2-difluoroethoxy)cyclobutyl]amino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide?

The canonical SMILES for 4-[[(1S,2R)-2-(2,2-difluoroethoxy)cyclobutyl]amino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide is COc1c(N[C@H]2CC[C@H]2OCC(F)F)cc(C(=O)Nc2nnc(-n3nccc3C)s2)oc1=O.

What is the InChIKey of 4-[[(1S,2R)-2-(2,2-difluoroethoxy)cyclobutyl]amino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide?

The InChIKey is VCVIMMGFAKAFQG-CMPLNLGQSA-N. The full InChI is InChI=1S/C19H20F2N6O5S/c1-9-5-6-22-27(9)19-26-25-18(33-19)24-16(28)13-7-11(15(30-2)17(29)32-13)23-10-3-4-12(10)31-8-14(20)21/h5-7,10,12,14,23H,3-4,8H2,1-2H3,(H,24,25,28)/t10-,12+/m0/s1.

What are the key properties of 4-[[(1S,2R)-2-(2,2-difluoroethoxy)cyclobutyl]amino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide?

4-[[(1S,2R)-2-(2,2-difluoroethoxy)cyclobutyl]amino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide has a molecular weight of 482.47 g/mol, XLogP of 2.47, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1S,2R)-2-(2,2-difluoroethoxy)cyclobutyl]amino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide is sourced from PubChem (CID 171819272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).