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

C19H17N7OS — CID 146382355

IUPAC7-[5-[5-(hydroxymethyl)-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(CO)s1
InChIInChI=1S/C19H17N7OS/c1-11(2)23-15-6-16(21-9-14(15)19-25-24-18(10-27)28-19)17-4-3-13-5-12(7-20)8-22-26(13)17/h3-6,8-9,11,27H,10H2,1-2H3,(H,21,23)
InChIKeyKITNHDOWRSHLFK-UHFFFAOYSA-N
MW391.46 g/mol
LogP3.10
Rot. Bonds5

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

7-[5-[5-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 146382355) has the molecular formula C19H17N7OS and a molecular weight of 391.46 g/mol. Its IUPAC name is 7-[5-[5-(hydroxymethyl)-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-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
PubChem CID146382355
Molecular FormulaC19H17N7OS
Molecular Weight391.46 g/mol
Exact Mass391.12
IUPAC Name7-[5-[5-(hydroxymethyl)-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(CO)s1
InChIInChI=1S/C19H17N7OS/c1-11(2)23-15-6-16(21-9-14(15)19-25-24-18(10-27)28-19)17-4-3-13-5-12(7-20)8-22-26(13)17/h3-6,8-9,11,27H,10H2,1-2H3,(H,21,23)
InChIKeyKITNHDOWRSHLFK-UHFFFAOYSA-N
XLogP3.10
TPSA112.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[5-[5-(hydroxymethyl)-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-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (CID 146382355) is 7-[5-[5-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-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(CO)s1.
What is the InChIKey of 7-[5-[5-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The InChIKey is KITNHDOWRSHLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7OS/c1-11(2)23-15-6-16(21-9-14(15)19-25-24-18(10-27)28-19)17-4-3-13-5-12(7-20)8-22-26(13)17/h3-6,8-9,11,27H,10H2,1-2H3,(H,21,23).
What are the key properties of 7-[5-[5-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
7-[5-[5-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 391.46 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[5-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 146382355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).