(1R,9R)-N-(3,3-difluorocyclobutyl)-11-(5-methyl-1,3,4-thiadiazol-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide

C19H21F2N5O2S — CID 175643841

IUPAC(1R,9R)-N-(3,3-difluorocyclobutyl)-11-(5-methyl-1,3,4-thiadiazol-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
SMILESCc1nnc(N2C[C@@H]3C[C@H](C2)c2ccc(C(=O)NC4CC(F)(F)C4)c(=O)n2C3)s1
InChIInChI=1S/C19H21F2N5O2S/c1-10-23-24-18(29-10)25-7-11-4-12(9-25)15-3-2-14(17(28)26(15)8-11)16(27)22-13-5-19(20,21)6-13/h2-3,11-13H,4-9H2,1H3,(H,22,27)/t11-,12+/m0/s1
InChIKeyDFHQSWVWYCUKQJ-NWDGAFQWSA-N
MW421.47 g/mol
LogP2.16
Rot. Bonds3

About (1R,9R)-N-(3,3-difluorocyclobutyl)-11-(5-methyl-1,3,4-thiadiazol-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide

(1R,9R)-N-(3,3-difluorocyclobutyl)-11-(5-methyl-1,3,4-thiadiazol-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide (PubChem CID 175643841) has the molecular formula C19H21F2N5O2S and a molecular weight of 421.47 g/mol. Its IUPAC name is (1R,9R)-N-(3,3-difluorocyclobutyl)-11-(5-methyl-1,3,4-thiadiazol-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide.

Molecular Properties

Compound Name(1R,9R)-N-(3,3-difluorocyclobutyl)-11-(5-methyl-1,3,4-thiadiazol-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
PubChem CID175643841
Molecular FormulaC19H21F2N5O2S
Molecular Weight421.47 g/mol
Exact Mass421.14
IUPAC Name(1R,9R)-N-(3,3-difluorocyclobutyl)-11-(5-methyl-1,3,4-thiadiazol-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
SMILESCc1nnc(N2C[C@@H]3C[C@H](C2)c2ccc(C(=O)NC4CC(F)(F)C4)c(=O)n2C3)s1
InChIInChI=1S/C19H21F2N5O2S/c1-10-23-24-18(29-10)25-7-11-4-12(9-25)15-3-2-14(17(28)26(15)8-11)16(27)22-13-5-19(20,21)6-13/h2-3,11-13H,4-9H2,1H3,(H,22,27)/t11-,12+/m0/s1
InChIKeyDFHQSWVWYCUKQJ-NWDGAFQWSA-N
XLogP2.16
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,9R)-N-(3,3-difluorocyclobutyl)-11-(5-methyl-1,3,4-thiadiazol-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9R)-N-(3,3-difluorocyclobutyl)-11-(5-methyl-1,3,4-thiadiazol-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?
The IUPAC name of (1R,9R)-N-(3,3-difluorocyclobutyl)-11-(5-methyl-1,3,4-thiadiazol-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide (CID 175643841) is (1R,9R)-N-(3,3-difluorocyclobutyl)-11-(5-methyl-1,3,4-thiadiazol-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide.
What is the SMILES notation for (1R,9R)-N-(3,3-difluorocyclobutyl)-11-(5-methyl-1,3,4-thiadiazol-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?
The canonical SMILES for (1R,9R)-N-(3,3-difluorocyclobutyl)-11-(5-methyl-1,3,4-thiadiazol-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide is Cc1nnc(N2C[C@@H]3C[C@H](C2)c2ccc(C(=O)NC4CC(F)(F)C4)c(=O)n2C3)s1.
What is the InChIKey of (1R,9R)-N-(3,3-difluorocyclobutyl)-11-(5-methyl-1,3,4-thiadiazol-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?
The InChIKey is DFHQSWVWYCUKQJ-NWDGAFQWSA-N. The full InChI is InChI=1S/C19H21F2N5O2S/c1-10-23-24-18(29-10)25-7-11-4-12(9-25)15-3-2-14(17(28)26(15)8-11)16(27)22-13-5-19(20,21)6-13/h2-3,11-13H,4-9H2,1H3,(H,22,27)/t11-,12+/m0/s1.
What are the key properties of (1R,9R)-N-(3,3-difluorocyclobutyl)-11-(5-methyl-1,3,4-thiadiazol-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?
(1R,9R)-N-(3,3-difluorocyclobutyl)-11-(5-methyl-1,3,4-thiadiazol-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide has a molecular weight of 421.47 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-N-(3,3-difluorocyclobutyl)-11-(5-methyl-1,3,4-thiadiazol-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide is sourced from PubChem (CID 175643841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).