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

C18H15N7S — CID 146382409

IUPAC7-[4-(propan-2-ylamino)-5-(1,3,4-thiadiazol-2-yl)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
SMILESCC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nncs1
InChIInChI=1S/C18H15N7S/c1-11(2)23-15-6-16(20-9-14(15)18-24-21-10-26-18)17-4-3-13-5-12(7-19)8-22-25(13)17/h3-6,8-11H,1-2H3,(H,20,23)
InChIKeyNSHBCXSAOUGPFU-UHFFFAOYSA-N
MW361.43 g/mol
LogP3.61
Rot. Bonds4

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

7-[4-(propan-2-ylamino)-5-(1,3,4-thiadiazol-2-yl)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 146382409) has the molecular formula C18H15N7S and a molecular weight of 361.43 g/mol. Its IUPAC name is 7-[4-(propan-2-ylamino)-5-(1,3,4-thiadiazol-2-yl)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name7-[4-(propan-2-ylamino)-5-(1,3,4-thiadiazol-2-yl)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
PubChem CID146382409
Molecular FormulaC18H15N7S
Molecular Weight361.43 g/mol
Exact Mass361.11
IUPAC Name7-[4-(propan-2-ylamino)-5-(1,3,4-thiadiazol-2-yl)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
SMILESCC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nncs1
InChIInChI=1S/C18H15N7S/c1-11(2)23-15-6-16(20-9-14(15)18-24-21-10-26-18)17-4-3-13-5-12(7-19)8-22-25(13)17/h3-6,8-11H,1-2H3,(H,20,23)
InChIKeyNSHBCXSAOUGPFU-UHFFFAOYSA-N
XLogP3.61
TPSA91.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(propan-2-ylamino)-5-(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-(1,3,4-thiadiazol-2-yl)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (CID 146382409) is 7-[4-(propan-2-ylamino)-5-(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-(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-(1,3,4-thiadiazol-2-yl)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nncs1.
What is the InChIKey of 7-[4-(propan-2-ylamino)-5-(1,3,4-thiadiazol-2-yl)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The InChIKey is NSHBCXSAOUGPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N7S/c1-11(2)23-15-6-16(20-9-14(15)18-24-21-10-26-18)17-4-3-13-5-12(7-19)8-22-25(13)17/h3-6,8-11H,1-2H3,(H,20,23).
What are the key properties of 7-[4-(propan-2-ylamino)-5-(1,3,4-thiadiazol-2-yl)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
7-[4-(propan-2-ylamino)-5-(1,3,4-thiadiazol-2-yl)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 361.43 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(propan-2-ylamino)-5-(1,3,4-thiadiazol-2-yl)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 146382409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).