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

C25H35N7O4S2 — CID 122500242

IUPACtert-butyl N-[(1S,3R)-3-[[3-carbamoyl-6-(5-methylsulfinyl-1,3,4-thiadiazol-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]-methylamino]-1,2,2-trimethylcyclopentyl]carbamate
SMILESCN(c1c(C(N)=O)cnn2cc(-c3nnc(S(C)=O)s3)cc12)[C@@H]1CC[C@](C)(NC(=O)OC(C)(C)C)C1(C)C
InChIInChI=1S/C25H35N7O4S2/c1-23(2,3)36-21(34)28-25(6)10-9-17(24(25,4)5)31(7)18-15(19(26)33)12-27-32-13-14(11-16(18)32)20-29-30-22(37-20)38(8)35/h11-13,17H,9-10H2,1-8H3,(H2,26,33)(H,28,34)/t17-,25+,38?/m1/s1
InChIKeyUPXNDKOMBLKTRF-WJYOKYGRSA-N
MW561.73 g/mol
LogP3.60
Rot. Bonds6

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

tert-butyl N-[(1S,3R)-3-[[3-carbamoyl-6-(5-methylsulfinyl-1,3,4-thiadiazol-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]-methylamino]-1,2,2-trimethylcyclopentyl]carbamate (PubChem CID 122500242) has the molecular formula C25H35N7O4S2 and a molecular weight of 561.73 g/mol. Its IUPAC name is tert-butyl N-[(1S,3R)-3-[[3-carbamoyl-6-(5-methylsulfinyl-1,3,4-thiadiazol-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]-methylamino]-1,2,2-trimethylcyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,3R)-3-[[3-carbamoyl-6-(5-methylsulfinyl-1,3,4-thiadiazol-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]-methylamino]-1,2,2-trimethylcyclopentyl]carbamate
PubChem CID122500242
Molecular FormulaC25H35N7O4S2
Molecular Weight561.73 g/mol
Exact Mass561.22
IUPAC Nametert-butyl N-[(1S,3R)-3-[[3-carbamoyl-6-(5-methylsulfinyl-1,3,4-thiadiazol-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]-methylamino]-1,2,2-trimethylcyclopentyl]carbamate
SMILESCN(c1c(C(N)=O)cnn2cc(-c3nnc(S(C)=O)s3)cc12)[C@@H]1CC[C@](C)(NC(=O)OC(C)(C)C)C1(C)C
InChIInChI=1S/C25H35N7O4S2/c1-23(2,3)36-21(34)28-25(6)10-9-17(24(25,4)5)31(7)18-15(19(26)33)12-27-32-13-14(11-16(18)32)20-29-30-22(37-20)38(8)35/h11-13,17H,9-10H2,1-8H3,(H2,26,33)(H,28,34)/t17-,25+,38?/m1/s1
InChIKeyUPXNDKOMBLKTRF-WJYOKYGRSA-N
XLogP3.60
TPSA144.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.73
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,3R)-3-[[3-carbamoyl-6-(5-methylsulfinyl-1,3,4-thiadiazol-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]-methylamino]-1,2,2-trimethylcyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,3R)-3-[[3-carbamoyl-6-(5-methylsulfinyl-1,3,4-thiadiazol-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]-methylamino]-1,2,2-trimethylcyclopentyl]carbamate (CID 122500242) is tert-butyl N-[(1S,3R)-3-[[3-carbamoyl-6-(5-methylsulfinyl-1,3,4-thiadiazol-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]-methylamino]-1,2,2-trimethylcyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,3R)-3-[[3-carbamoyl-6-(5-methylsulfinyl-1,3,4-thiadiazol-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]-methylamino]-1,2,2-trimethylcyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,3R)-3-[[3-carbamoyl-6-(5-methylsulfinyl-1,3,4-thiadiazol-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]-methylamino]-1,2,2-trimethylcyclopentyl]carbamate is CN(c1c(C(N)=O)cnn2cc(-c3nnc(S(C)=O)s3)cc12)[C@@H]1CC[C@](C)(NC(=O)OC(C)(C)C)C1(C)C.
What is the InChIKey of tert-butyl N-[(1S,3R)-3-[[3-carbamoyl-6-(5-methylsulfinyl-1,3,4-thiadiazol-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]-methylamino]-1,2,2-trimethylcyclopentyl]carbamate?
The InChIKey is UPXNDKOMBLKTRF-WJYOKYGRSA-N. The full InChI is InChI=1S/C25H35N7O4S2/c1-23(2,3)36-21(34)28-25(6)10-9-17(24(25,4)5)31(7)18-15(19(26)33)12-27-32-13-14(11-16(18)32)20-29-30-22(37-20)38(8)35/h11-13,17H,9-10H2,1-8H3,(H2,26,33)(H,28,34)/t17-,25+,38?/m1/s1.
What are the key properties of tert-butyl N-[(1S,3R)-3-[[3-carbamoyl-6-(5-methylsulfinyl-1,3,4-thiadiazol-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]-methylamino]-1,2,2-trimethylcyclopentyl]carbamate?
tert-butyl N-[(1S,3R)-3-[[3-carbamoyl-6-(5-methylsulfinyl-1,3,4-thiadiazol-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]-methylamino]-1,2,2-trimethylcyclopentyl]carbamate has a molecular weight of 561.73 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,3R)-3-[[3-carbamoyl-6-(5-methylsulfinyl-1,3,4-thiadiazol-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]-methylamino]-1,2,2-trimethylcyclopentyl]carbamate is sourced from PubChem (CID 122500242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).