7-[5-[5-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperidin-4-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

C28H34N8O2S — CID 146393361

IUPAC7-[5-[5-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperidin-4-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
SMILESCC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(C2CCN(C(O)OC(C)(C)C)CC2)s1
InChIInChI=1S/C28H34N8O2S/c1-17(2)32-22-13-23(24-7-6-20-12-18(14-29)15-31-36(20)24)30-16-21(22)26-34-33-25(39-26)19-8-10-35(11-9-19)27(37)38-28(3,4)5/h6-7,12-13,15-17,19,27,37H,8-11H2,1-5H3,(H,30,32)
InChIKeyFHFTZKLBBACQAQ-UHFFFAOYSA-N
MW546.70 g/mol
LogP4.88
Rot. Bonds7

About 7-[5-[5-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperidin-4-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

7-[5-[5-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperidin-4-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 146393361) has the molecular formula C28H34N8O2S and a molecular weight of 546.70 g/mol. Its IUPAC name is 7-[5-[5-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperidin-4-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name7-[5-[5-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperidin-4-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
PubChem CID146393361
Molecular FormulaC28H34N8O2S
Molecular Weight546.70 g/mol
Exact Mass546.25
IUPAC Name7-[5-[5-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperidin-4-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
SMILESCC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(C2CCN(C(O)OC(C)(C)C)CC2)s1
InChIInChI=1S/C28H34N8O2S/c1-17(2)32-22-13-23(24-7-6-20-12-18(14-29)15-31-36(20)24)30-16-21(22)26-34-33-25(39-26)19-8-10-35(11-9-19)27(37)38-28(3,4)5/h6-7,12-13,15-17,19,27,37H,8-11H2,1-5H3,(H,30,32)
InChIKeyFHFTZKLBBACQAQ-UHFFFAOYSA-N
XLogP4.88
TPSA124.49 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.70
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 7-[5-[5-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperidin-4-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[5-[5-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperidin-4-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The IUPAC name of 7-[5-[5-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperidin-4-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (CID 146393361) is 7-[5-[5-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperidin-4-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.
What is the SMILES notation for 7-[5-[5-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperidin-4-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The canonical SMILES for 7-[5-[5-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperidin-4-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(C2CCN(C(O)OC(C)(C)C)CC2)s1.
What is the InChIKey of 7-[5-[5-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperidin-4-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The InChIKey is FHFTZKLBBACQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O2S/c1-17(2)32-22-13-23(24-7-6-20-12-18(14-29)15-31-36(20)24)30-16-21(22)26-34-33-25(39-26)19-8-10-35(11-9-19)27(37)38-28(3,4)5/h6-7,12-13,15-17,19,27,37H,8-11H2,1-5H3,(H,30,32).
What are the key properties of 7-[5-[5-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperidin-4-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
7-[5-[5-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperidin-4-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 546.70 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[5-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperidin-4-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 146393361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).