[(1S,3R)-3-[[3-carbamoyl-6-(5-methylsulfinyl-1,3,4-thiadiazol-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-1,2,2-trimethylcyclopentyl] carbamate

C20H25N7O4S2 — CID 122472785

IUPAC[(1S,3R)-3-[[3-carbamoyl-6-(5-methylsulfinyl-1,3,4-thiadiazol-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-1,2,2-trimethylcyclopentyl] carbamate
SMILESCS(=O)c1nnc(-c2cc3c(N[C@@H]4CC[C@](C)(OC(N)=O)C4(C)C)c(C(N)=O)cnn3c2)s1
InChIInChI=1S/C20H25N7O4S2/c1-19(2)13(5-6-20(19,3)31-17(22)29)24-14-11(15(21)28)8-23-27-9-10(7-12(14)27)16-25-26-18(32-16)33(4)30/h7-9,13,24H,5-6H2,1-4H3,(H2,21,28)(H2,22,29)/t13-,20+,33?/m1/s1
InChIKeyBHCSZUKPXDKIPL-MECAVYQYSA-N
MW491.60 g/mol
LogP2.14
Rot. Bonds6

About [(1S,3R)-3-[[3-carbamoyl-6-(5-methylsulfinyl-1,3,4-thiadiazol-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-1,2,2-trimethylcyclopentyl] carbamate

[(1S,3R)-3-[[3-carbamoyl-6-(5-methylsulfinyl-1,3,4-thiadiazol-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-1,2,2-trimethylcyclopentyl] carbamate (PubChem CID 122472785) has the molecular formula C20H25N7O4S2 and a molecular weight of 491.60 g/mol. Its IUPAC name is [(1S,3R)-3-[[3-carbamoyl-6-(5-methylsulfinyl-1,3,4-thiadiazol-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-1,2,2-trimethylcyclopentyl] carbamate.

Molecular Properties

Compound Name[(1S,3R)-3-[[3-carbamoyl-6-(5-methylsulfinyl-1,3,4-thiadiazol-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-1,2,2-trimethylcyclopentyl] carbamate
PubChem CID122472785
Molecular FormulaC20H25N7O4S2
Molecular Weight491.60 g/mol
Exact Mass491.14
IUPAC Name[(1S,3R)-3-[[3-carbamoyl-6-(5-methylsulfinyl-1,3,4-thiadiazol-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-1,2,2-trimethylcyclopentyl] carbamate
SMILESCS(=O)c1nnc(-c2cc3c(N[C@@H]4CC[C@](C)(OC(N)=O)C4(C)C)c(C(N)=O)cnn3c2)s1
InChIInChI=1S/C20H25N7O4S2/c1-19(2)13(5-6-20(19,3)31-17(22)29)24-14-11(15(21)28)8-23-27-9-10(7-12(14)27)16-25-26-18(32-16)33(4)30/h7-9,13,24H,5-6H2,1-4H3,(H2,21,28)(H2,22,29)/t13-,20+,33?/m1/s1
InChIKeyBHCSZUKPXDKIPL-MECAVYQYSA-N
XLogP2.14
TPSA167.59 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(1S,3R)-3-[[3-carbamoyl-6-(5-methylsulfinyl-1,3,4-thiadiazol-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-1,2,2-trimethylcyclopentyl] carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[[3-carbamoyl-6-(5-methylsulfinyl-1,3,4-thiadiazol-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-1,2,2-trimethylcyclopentyl] carbamate?
The IUPAC name of [(1S,3R)-3-[[3-carbamoyl-6-(5-methylsulfinyl-1,3,4-thiadiazol-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-1,2,2-trimethylcyclopentyl] carbamate (CID 122472785) is [(1S,3R)-3-[[3-carbamoyl-6-(5-methylsulfinyl-1,3,4-thiadiazol-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-1,2,2-trimethylcyclopentyl] carbamate.
What is the SMILES notation for [(1S,3R)-3-[[3-carbamoyl-6-(5-methylsulfinyl-1,3,4-thiadiazol-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-1,2,2-trimethylcyclopentyl] carbamate?
The canonical SMILES for [(1S,3R)-3-[[3-carbamoyl-6-(5-methylsulfinyl-1,3,4-thiadiazol-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-1,2,2-trimethylcyclopentyl] carbamate is CS(=O)c1nnc(-c2cc3c(N[C@@H]4CC[C@](C)(OC(N)=O)C4(C)C)c(C(N)=O)cnn3c2)s1.
What is the InChIKey of [(1S,3R)-3-[[3-carbamoyl-6-(5-methylsulfinyl-1,3,4-thiadiazol-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-1,2,2-trimethylcyclopentyl] carbamate?
The InChIKey is BHCSZUKPXDKIPL-MECAVYQYSA-N. The full InChI is InChI=1S/C20H25N7O4S2/c1-19(2)13(5-6-20(19,3)31-17(22)29)24-14-11(15(21)28)8-23-27-9-10(7-12(14)27)16-25-26-18(32-16)33(4)30/h7-9,13,24H,5-6H2,1-4H3,(H2,21,28)(H2,22,29)/t13-,20+,33?/m1/s1.
What are the key properties of [(1S,3R)-3-[[3-carbamoyl-6-(5-methylsulfinyl-1,3,4-thiadiazol-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-1,2,2-trimethylcyclopentyl] carbamate?
[(1S,3R)-3-[[3-carbamoyl-6-(5-methylsulfinyl-1,3,4-thiadiazol-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-1,2,2-trimethylcyclopentyl] carbamate has a molecular weight of 491.60 g/mol, XLogP of 2.14, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[[3-carbamoyl-6-(5-methylsulfinyl-1,3,4-thiadiazol-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-1,2,2-trimethylcyclopentyl] carbamate is sourced from PubChem (CID 122472785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).