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

C22H22N8S — CID 146382333

IUPAC7-[4-(propan-2-ylamino)-5-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
SMILESCC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(N2CCCC2)s1
InChIInChI=1S/C22H22N8S/c1-14(2)26-18-10-19(20-6-5-16-9-15(11-23)12-25-30(16)20)24-13-17(18)21-27-28-22(31-21)29-7-3-4-8-29/h5-6,9-10,12-14H,3-4,7-8H2,1-2H3,(H,24,26)
InChIKeyPVAAQEJYWFRVGW-UHFFFAOYSA-N
MW430.54 g/mol
LogP4.21
Rot. Bonds5

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

7-[4-(propan-2-ylamino)-5-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 146382333) has the molecular formula C22H22N8S and a molecular weight of 430.54 g/mol. Its IUPAC name is 7-[4-(propan-2-ylamino)-5-(5-pyrrolidin-1-yl-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-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
PubChem CID146382333
Molecular FormulaC22H22N8S
Molecular Weight430.54 g/mol
Exact Mass430.17
IUPAC Name7-[4-(propan-2-ylamino)-5-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
SMILESCC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(N2CCCC2)s1
InChIInChI=1S/C22H22N8S/c1-14(2)26-18-10-19(20-6-5-16-9-15(11-23)12-25-30(16)20)24-13-17(18)21-27-28-22(31-21)29-7-3-4-8-29/h5-6,9-10,12-14H,3-4,7-8H2,1-2H3,(H,24,26)
InChIKeyPVAAQEJYWFRVGW-UHFFFAOYSA-N
XLogP4.21
TPSA95.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-[4-(propan-2-ylamino)-5-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)-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-[4-(propan-2-ylamino)-5-(5-pyrrolidin-1-yl-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-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (CID 146382333) is 7-[4-(propan-2-ylamino)-5-(5-pyrrolidin-1-yl-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-pyrrolidin-1-yl-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-pyrrolidin-1-yl-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(N2CCCC2)s1.
What is the InChIKey of 7-[4-(propan-2-ylamino)-5-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The InChIKey is PVAAQEJYWFRVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8S/c1-14(2)26-18-10-19(20-6-5-16-9-15(11-23)12-25-30(16)20)24-13-17(18)21-27-28-22(31-21)29-7-3-4-8-29/h5-6,9-10,12-14H,3-4,7-8H2,1-2H3,(H,24,26).
What are the key properties of 7-[4-(propan-2-ylamino)-5-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
7-[4-(propan-2-ylamino)-5-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 430.54 g/mol, XLogP of 4.21, 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-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 146382333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).