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

C23H23N7OS — CID 146441525

IUPAC7-[5-[5-(oxan-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(C2CCOCC2)s1
InChIInChI=1S/C23H23N7OS/c1-14(2)27-19-10-20(21-4-3-17-9-15(11-24)12-26-30(17)21)25-13-18(19)23-29-28-22(32-23)16-5-7-31-8-6-16/h3-4,9-10,12-14,16H,5-8H2,1-2H3,(H,25,27)
InChIKeyCNWLLRJTJHZLCS-UHFFFAOYSA-N
MW445.55 g/mol
LogP4.50
Rot. Bonds5

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

7-[5-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 146441525) has the molecular formula C23H23N7OS and a molecular weight of 445.55 g/mol. Its IUPAC name is 7-[5-[5-(oxan-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-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
PubChem CID146441525
Molecular FormulaC23H23N7OS
Molecular Weight445.55 g/mol
Exact Mass445.17
IUPAC Name7-[5-[5-(oxan-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(C2CCOCC2)s1
InChIInChI=1S/C23H23N7OS/c1-14(2)27-19-10-20(21-4-3-17-9-15(11-24)12-26-30(17)21)25-13-18(19)23-29-28-22(32-23)16-5-7-31-8-6-16/h3-4,9-10,12-14,16H,5-8H2,1-2H3,(H,25,27)
InChIKeyCNWLLRJTJHZLCS-UHFFFAOYSA-N
XLogP4.50
TPSA101.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[5-[5-(oxan-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-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (CID 146441525) is 7-[5-[5-(oxan-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-(oxan-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-(oxan-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(C2CCOCC2)s1.
What is the InChIKey of 7-[5-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The InChIKey is CNWLLRJTJHZLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7OS/c1-14(2)27-19-10-20(21-4-3-17-9-15(11-24)12-26-30(17)21)25-13-18(19)23-29-28-22(32-23)16-5-7-31-8-6-16/h3-4,9-10,12-14,16H,5-8H2,1-2H3,(H,25,27).
What are the key properties of 7-[5-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
7-[5-[5-(oxan-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 445.55 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[5-(oxan-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 146441525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).