7-[4-(1-cyanoethylamino)-5-[5-[6-(2-hydroxy-2-methylpropanoyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

C27H26N10O2S — CID 146441510

IUPAC7-[4-(1-cyanoethylamino)-5-[5-[6-(2-hydroxy-2-methylpropanoyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
SMILESCC(C#N)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(N2CC3CC(C2)N3C(=O)C(C)(C)O)s1
InChIInChI=1S/C27H26N10O2S/c1-15(9-28)32-21-8-22(23-5-4-17-6-16(10-29)11-31-37(17)23)30-12-20(21)24-33-34-26(40-24)35-13-18-7-19(14-35)36(18)25(38)27(2,3)39/h4-6,8,11-12,15,18-19,39H,7,13-14H2,1-3H3,(H,30,32)
InChIKeyWSXLKHKDINLLRN-UHFFFAOYSA-N
MW554.64 g/mol
LogP2.67
Rot. Bonds6

About 7-[4-(1-cyanoethylamino)-5-[5-[6-(2-hydroxy-2-methylpropanoyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

7-[4-(1-cyanoethylamino)-5-[5-[6-(2-hydroxy-2-methylpropanoyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 146441510) has the molecular formula C27H26N10O2S and a molecular weight of 554.64 g/mol. Its IUPAC name is 7-[4-(1-cyanoethylamino)-5-[5-[6-(2-hydroxy-2-methylpropanoyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name7-[4-(1-cyanoethylamino)-5-[5-[6-(2-hydroxy-2-methylpropanoyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
PubChem CID146441510
Molecular FormulaC27H26N10O2S
Molecular Weight554.64 g/mol
Exact Mass554.20
IUPAC Name7-[4-(1-cyanoethylamino)-5-[5-[6-(2-hydroxy-2-methylpropanoyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
SMILESCC(C#N)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(N2CC3CC(C2)N3C(=O)C(C)(C)O)s1
InChIInChI=1S/C27H26N10O2S/c1-15(9-28)32-21-8-22(23-5-4-17-6-16(10-29)11-31-37(17)23)30-12-20(21)24-33-34-26(40-24)35-13-18-7-19(14-35)36(18)25(38)27(2,3)39/h4-6,8,11-12,15,18-19,39H,7,13-14H2,1-3H3,(H,30,32)
InChIKeyWSXLKHKDINLLRN-UHFFFAOYSA-N
XLogP2.67
TPSA159.36 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.64
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 7-[4-(1-cyanoethylamino)-5-[5-[6-(2-hydroxy-2-methylpropanoyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile with MolForge

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Related Compounds

US11046686, Example 27
CID 146393652
US11702414, Example 14
CID 146441319
US11046686, Example 14
CID 146441321
US11046686, Example 6
CID 146382288
US11046686, Example 19
CID 146441447
US11046686, Example 11
CID 146441533
US11046686, Example 4
CID 146441561
US11046686, Example 10
CID 146441562
US10023570, Example 31
CID 124199472
US10023570, Example 179
CID 126740267
US11046686, Example 29
CID 146382333
US11046686, Example 18
CID 146441531

Frequently Asked Questions

What is the IUPAC name of 7-[4-(1-cyanoethylamino)-5-[5-[6-(2-hydroxy-2-methylpropanoyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The IUPAC name of 7-[4-(1-cyanoethylamino)-5-[5-[6-(2-hydroxy-2-methylpropanoyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (CID 146441510) is 7-[4-(1-cyanoethylamino)-5-[5-[6-(2-hydroxy-2-methylpropanoyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.
What is the SMILES notation for 7-[4-(1-cyanoethylamino)-5-[5-[6-(2-hydroxy-2-methylpropanoyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The canonical SMILES for 7-[4-(1-cyanoethylamino)-5-[5-[6-(2-hydroxy-2-methylpropanoyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is CC(C#N)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(N2CC3CC(C2)N3C(=O)C(C)(C)O)s1.
What is the InChIKey of 7-[4-(1-cyanoethylamino)-5-[5-[6-(2-hydroxy-2-methylpropanoyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The InChIKey is WSXLKHKDINLLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N10O2S/c1-15(9-28)32-21-8-22(23-5-4-17-6-16(10-29)11-31-37(17)23)30-12-20(21)24-33-34-26(40-24)35-13-18-7-19(14-35)36(18)25(38)27(2,3)39/h4-6,8,11-12,15,18-19,39H,7,13-14H2,1-3H3,(H,30,32).
What are the key properties of 7-[4-(1-cyanoethylamino)-5-[5-[6-(2-hydroxy-2-methylpropanoyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
7-[4-(1-cyanoethylamino)-5-[5-[6-(2-hydroxy-2-methylpropanoyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 554.64 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(1-cyanoethylamino)-5-[5-[6-(2-hydroxy-2-methylpropanoyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 146441510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).