7-[4-(propan-2-ylamino)-5-[5-(pyrrolidine-1-carbonyl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

C23H22N8OS — CID 146441594

IUPAC7-[4-(propan-2-ylamino)-5-[5-(pyrrolidine-1-carbonyl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
SMILESCC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(C(=O)N2CCCC2)s1
InChIInChI=1S/C23H22N8OS/c1-14(2)27-18-10-19(20-6-5-16-9-15(11-24)12-26-31(16)20)25-13-17(18)21-28-29-22(33-21)23(32)30-7-3-4-8-30/h5-6,9-10,12-14H,3-4,7-8H2,1-2H3,(H,25,27)
InChIKeyOVLNPYHJHFWQNE-UHFFFAOYSA-N
MW458.55 g/mol
LogP3.84
Rot. Bonds5

About 7-[4-(propan-2-ylamino)-5-[5-(pyrrolidine-1-carbonyl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

7-[4-(propan-2-ylamino)-5-[5-(pyrrolidine-1-carbonyl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 146441594) has the molecular formula C23H22N8OS and a molecular weight of 458.55 g/mol. Its IUPAC name is 7-[4-(propan-2-ylamino)-5-[5-(pyrrolidine-1-carbonyl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name7-[4-(propan-2-ylamino)-5-[5-(pyrrolidine-1-carbonyl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
PubChem CID146441594
Molecular FormulaC23H22N8OS
Molecular Weight458.55 g/mol
Exact Mass458.16
IUPAC Name7-[4-(propan-2-ylamino)-5-[5-(pyrrolidine-1-carbonyl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
SMILESCC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(C(=O)N2CCCC2)s1
InChIInChI=1S/C23H22N8OS/c1-14(2)27-18-10-19(20-6-5-16-9-15(11-24)12-26-31(16)20)25-13-17(18)21-28-29-22(33-21)23(32)30-7-3-4-8-30/h5-6,9-10,12-14H,3-4,7-8H2,1-2H3,(H,25,27)
InChIKeyOVLNPYHJHFWQNE-UHFFFAOYSA-N
XLogP3.84
TPSA112.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-[4-(propan-2-ylamino)-5-[5-(pyrrolidine-1-carbonyl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[4-(propan-2-ylamino)-5-[5-(pyrrolidine-1-carbonyl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The IUPAC name of 7-[4-(propan-2-ylamino)-5-[5-(pyrrolidine-1-carbonyl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (CID 146441594) is 7-[4-(propan-2-ylamino)-5-[5-(pyrrolidine-1-carbonyl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.
What is the SMILES notation for 7-[4-(propan-2-ylamino)-5-[5-(pyrrolidine-1-carbonyl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The canonical SMILES for 7-[4-(propan-2-ylamino)-5-[5-(pyrrolidine-1-carbonyl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(C(=O)N2CCCC2)s1.
What is the InChIKey of 7-[4-(propan-2-ylamino)-5-[5-(pyrrolidine-1-carbonyl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The InChIKey is OVLNPYHJHFWQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8OS/c1-14(2)27-18-10-19(20-6-5-16-9-15(11-24)12-26-31(16)20)25-13-17(18)21-28-29-22(33-21)23(32)30-7-3-4-8-30/h5-6,9-10,12-14H,3-4,7-8H2,1-2H3,(H,25,27).
What are the key properties of 7-[4-(propan-2-ylamino)-5-[5-(pyrrolidine-1-carbonyl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
7-[4-(propan-2-ylamino)-5-[5-(pyrrolidine-1-carbonyl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 458.55 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(propan-2-ylamino)-5-[5-(pyrrolidine-1-carbonyl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 146441594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).