tert-butyl N-[(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

C24H33N7O4S2 — CID 86707723

IUPACtert-butyl N-[(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)(NC(=O)OC(C)(C)C)C4(C)C)c(C(N)=O)cnn3c2)s1
InChIInChI=1S/C24H33N7O4S2/c1-22(2,3)35-20(33)28-24(6)9-8-16(23(24,4)5)27-17-14(18(25)32)11-26-31-12-13(10-15(17)31)19-29-30-21(36-19)37(7)34/h10-12,16,27H,8-9H2,1-7H3,(H2,25,32)(H,28,33)/t16-,24+,37?/m1/s1
InChIKeyQQUJIQCHTMLDGI-PCZOHBSFSA-N
MW547.71 g/mol
LogP3.57
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]amino]-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]amino]-1,2,2-trimethylcyclopentyl]carbamate (PubChem CID 86707723) has the molecular formula C24H33N7O4S2 and a molecular weight of 547.71 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]amino]-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]amino]-1,2,2-trimethylcyclopentyl]carbamate
PubChem CID86707723
Molecular FormulaC24H33N7O4S2
Molecular Weight547.71 g/mol
Exact Mass547.20
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]amino]-1,2,2-trimethylcyclopentyl]carbamate
SMILESCS(=O)c1nnc(-c2cc3c(N[C@@H]4CC[C@](C)(NC(=O)OC(C)(C)C)C4(C)C)c(C(N)=O)cnn3c2)s1
InChIInChI=1S/C24H33N7O4S2/c1-22(2,3)35-20(33)28-24(6)9-8-16(23(24,4)5)27-17-14(18(25)32)11-26-31-12-13(10-15(17)31)19-29-30-21(36-19)37(7)34/h10-12,16,27H,8-9H2,1-7H3,(H2,25,32)(H,28,33)/t16-,24+,37?/m1/s1
InChIKeyQQUJIQCHTMLDGI-PCZOHBSFSA-N
XLogP3.57
TPSA153.60 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.71
LogP ≤ 53.57
H-Bond Donors ≤ 53
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]amino]-1,2,2-trimethylcyclopentyl]carbamate with MolForge

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Related Compounds

4-[[(1R,3S)-3-(methanesulfonamido)-2,2,3-trimethylcyclopentyl]amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide
CID 68358919
4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-(2-oxopyrrolidin-1-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 68358811
4-[[(1R,2R)-2-fluoro-2-methylcyclopentyl]amino]-6-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 66547257
4-[[(1R,2S)-2-fluoro-2-methylcyclopentyl]amino]-6-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 68358715
6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4-[[(1R)-2,2,3-trimethyl-3-(methylamino)cyclopentyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 68358774
4-[(2-Fluoro-2-methylcyclopentyl)amino]-6-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 77136975
4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 117769529
ethyl N-[(1S,3R)-3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]-1,2,2-trimethylcyclopentyl]carbamate
CID 66547602
tert-butyl N-[(1S,3R)-3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]-1,2,2-trimethylcyclopentyl]carbamate
CID 66547765
tert-butyl N-[(3R)-1-[3-carbamoyl-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]-2-oxopyrrolidin-3-yl]carbamate
CID 68349247
methyl N-[(1S,3R)-3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]-1,2,2-trimethylcyclopentyl]carbamate
CID 68358658
tert-butyl (((1S,3S)-3-((3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino)-1,2,2-trimethyl-cyclopentyl)methyl)carbamate
CID 68358692

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]amino]-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]amino]-1,2,2-trimethylcyclopentyl]carbamate (CID 86707723) 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]amino]-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]amino]-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]amino]-1,2,2-trimethylcyclopentyl]carbamate is CS(=O)c1nnc(-c2cc3c(N[C@@H]4CC[C@](C)(NC(=O)OC(C)(C)C)C4(C)C)c(C(N)=O)cnn3c2)s1.
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]amino]-1,2,2-trimethylcyclopentyl]carbamate?
The InChIKey is QQUJIQCHTMLDGI-PCZOHBSFSA-N. The full InChI is InChI=1S/C24H33N7O4S2/c1-22(2,3)35-20(33)28-24(6)9-8-16(23(24,4)5)27-17-14(18(25)32)11-26-31-12-13(10-15(17)31)19-29-30-21(36-19)37(7)34/h10-12,16,27H,8-9H2,1-7H3,(H2,25,32)(H,28,33)/t16-,24+,37?/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]amino]-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]amino]-1,2,2-trimethylcyclopentyl]carbamate has a molecular weight of 547.71 g/mol, XLogP of 3.57, 6 rotatable bonds, 3 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]amino]-1,2,2-trimethylcyclopentyl]carbamate is sourced from PubChem (CID 86707723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).