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

C19H20F2N6O5S — CID 171819062

IUPAC4-[[(1S,2R)-2-(difluoromethoxy)cyclopentyl]amino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide
SMILESCOc1c(N[C@H]2CCC[C@H]2OC(F)F)cc(C(=O)Nc2nnc(-n3nccc3C)s2)oc1=O
InChIInChI=1S/C19H20F2N6O5S/c1-9-6-7-22-27(9)19-26-25-18(33-19)24-15(28)13-8-11(14(30-2)16(29)31-13)23-10-4-3-5-12(10)32-17(20)21/h6-8,10,12,17,23H,3-5H2,1-2H3,(H,24,25,28)/t10-,12+/m0/s1
InChIKeyRXVNZBNOWJIENS-CMPLNLGQSA-N
MW482.47 g/mol
LogP2.82
Rot. Bonds8

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

4-[[(1S,2R)-2-(difluoromethoxy)cyclopentyl]amino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide (PubChem CID 171819062) has the molecular formula C19H20F2N6O5S and a molecular weight of 482.47 g/mol. Its IUPAC name is 4-[[(1S,2R)-2-(difluoromethoxy)cyclopentyl]amino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide.

Molecular Properties

Compound Name4-[[(1S,2R)-2-(difluoromethoxy)cyclopentyl]amino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide
PubChem CID171819062
Molecular FormulaC19H20F2N6O5S
Molecular Weight482.47 g/mol
Exact Mass482.12
IUPAC Name4-[[(1S,2R)-2-(difluoromethoxy)cyclopentyl]amino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide
SMILESCOc1c(N[C@H]2CCC[C@H]2OC(F)F)cc(C(=O)Nc2nnc(-n3nccc3C)s2)oc1=O
InChIInChI=1S/C19H20F2N6O5S/c1-9-6-7-22-27(9)19-26-25-18(33-19)24-15(28)13-8-11(14(30-2)16(29)31-13)23-10-4-3-5-12(10)32-17(20)21/h6-8,10,12,17,23H,3-5H2,1-2H3,(H,24,25,28)/t10-,12+/m0/s1
InChIKeyRXVNZBNOWJIENS-CMPLNLGQSA-N
XLogP2.82
TPSA133.40 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.47
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2R)-2-(difluoromethoxy)cyclopentyl]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-(difluoromethoxy)cyclopentyl]amino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide (CID 171819062) is 4-[[(1S,2R)-2-(difluoromethoxy)cyclopentyl]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-(difluoromethoxy)cyclopentyl]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-(difluoromethoxy)cyclopentyl]amino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide is COc1c(N[C@H]2CCC[C@H]2OC(F)F)cc(C(=O)Nc2nnc(-n3nccc3C)s2)oc1=O.
What is the InChIKey of 4-[[(1S,2R)-2-(difluoromethoxy)cyclopentyl]amino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide?
The InChIKey is RXVNZBNOWJIENS-CMPLNLGQSA-N. The full InChI is InChI=1S/C19H20F2N6O5S/c1-9-6-7-22-27(9)19-26-25-18(33-19)24-15(28)13-8-11(14(30-2)16(29)31-13)23-10-4-3-5-12(10)32-17(20)21/h6-8,10,12,17,23H,3-5H2,1-2H3,(H,24,25,28)/t10-,12+/m0/s1.
What are the key properties of 4-[[(1S,2R)-2-(difluoromethoxy)cyclopentyl]amino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide?
4-[[(1S,2R)-2-(difluoromethoxy)cyclopentyl]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 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2R)-2-(difluoromethoxy)cyclopentyl]amino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide is sourced from PubChem (CID 171819062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).