2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]ethyl carbamate

C21H20N8O2S — CID 175099725

IUPAC2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]ethyl carbamate
SMILESCC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(CCOC(N)=O)s1
InChIInChI=1S/C21H20N8O2S/c1-12(2)26-16-8-17(18-4-3-14-7-13(9-22)10-25-29(14)18)24-11-15(16)20-28-27-19(32-20)5-6-31-21(23)30/h3-4,7-8,10-12H,5-6H2,1-2H3,(H2,23,30)(H,24,26)
InChIKeyUBXDUXHCMOGSOD-UHFFFAOYSA-N
MW448.51 g/mol
LogP3.24
Rot. Bonds7

About 2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]ethyl carbamate

2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]ethyl carbamate (PubChem CID 175099725) has the molecular formula C21H20N8O2S and a molecular weight of 448.51 g/mol. Its IUPAC name is 2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]ethyl carbamate.

Molecular Properties

Compound Name2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]ethyl carbamate
PubChem CID175099725
Molecular FormulaC21H20N8O2S
Molecular Weight448.51 g/mol
Exact Mass448.14
IUPAC Name2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]ethyl carbamate
SMILESCC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(CCOC(N)=O)s1
InChIInChI=1S/C21H20N8O2S/c1-12(2)26-16-8-17(18-4-3-14-7-13(9-22)10-25-29(14)18)24-11-15(16)20-28-27-19(32-20)5-6-31-21(23)30/h3-4,7-8,10-12H,5-6H2,1-2H3,(H2,23,30)(H,24,26)
InChIKeyUBXDUXHCMOGSOD-UHFFFAOYSA-N
XLogP3.24
TPSA144.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]ethyl carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]ethyl carbamate?
The IUPAC name of 2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]ethyl carbamate (CID 175099725) is 2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]ethyl carbamate.
What is the SMILES notation for 2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]ethyl carbamate?
The canonical SMILES for 2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]ethyl carbamate is CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(CCOC(N)=O)s1.
What is the InChIKey of 2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]ethyl carbamate?
The InChIKey is UBXDUXHCMOGSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N8O2S/c1-12(2)26-16-8-17(18-4-3-14-7-13(9-22)10-25-29(14)18)24-11-15(16)20-28-27-19(32-20)5-6-31-21(23)30/h3-4,7-8,10-12H,5-6H2,1-2H3,(H2,23,30)(H,24,26).
What are the key properties of 2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]ethyl carbamate?
2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]ethyl carbamate has a molecular weight of 448.51 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]ethyl carbamate is sourced from PubChem (CID 175099725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).