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

C23H25N7OS — CID 146382445

IUPAC7-[5-[5-(3-hydroxy-3-methylbutyl)-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(CCC(C)(C)O)s1
InChIInChI=1S/C23H25N7OS/c1-14(2)27-18-10-19(20-6-5-16-9-15(11-24)12-26-30(16)20)25-13-17(18)22-29-28-21(32-22)7-8-23(3,4)31/h5-6,9-10,12-14,31H,7-8H2,1-4H3,(H,25,27)
InChIKeyNAYKBCVRGBARFS-UHFFFAOYSA-N
MW447.57 g/mol
LogP4.31
Rot. Bonds7

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

7-[5-[5-(3-hydroxy-3-methylbutyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 146382445) has the molecular formula C23H25N7OS and a molecular weight of 447.57 g/mol. Its IUPAC name is 7-[5-[5-(3-hydroxy-3-methylbutyl)-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-(3-hydroxy-3-methylbutyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
PubChem CID146382445
Molecular FormulaC23H25N7OS
Molecular Weight447.57 g/mol
Exact Mass447.18
IUPAC Name7-[5-[5-(3-hydroxy-3-methylbutyl)-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(CCC(C)(C)O)s1
InChIInChI=1S/C23H25N7OS/c1-14(2)27-18-10-19(20-6-5-16-9-15(11-24)12-26-30(16)20)25-13-17(18)22-29-28-21(32-22)7-8-23(3,4)31/h5-6,9-10,12-14,31H,7-8H2,1-4H3,(H,25,27)
InChIKeyNAYKBCVRGBARFS-UHFFFAOYSA-N
XLogP4.31
TPSA112.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.57
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

(R)-7-(5-(1-(2-fluoro-3-hydroxy-3-methylbutyl)-1H-1,2,3-triazol-4-yl)-4-(oxetan-3-ylamino)pyridin-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile
CID 146345358
7-(4-(((R)-1-cyanoethyl)amino)-5-(1-((R)-2-fluoro-3-hydroxy-3-methylbutyl)-1H-1,2,3-triazol-4-yl)pyridin-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile
CID 146345415
US11046686, Example 27
CID 146393652
US11702414, Example 14
CID 146441319
US11046686, Example 14
CID 146441321
US11046686, Example 16
CID 146382226
US11046686, Example 6
CID 146382288
US11046686, Example 25
CID 146382312
US11046686, Example 5
CID 146382355
US11046686, Example 30
CID 146382409
US11046686, Example 26
CID 146382452
US11046686, Example 24
CID 146441323

Frequently Asked Questions

What is the IUPAC name of 7-[5-[5-(3-hydroxy-3-methylbutyl)-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-(3-hydroxy-3-methylbutyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (CID 146382445) is 7-[5-[5-(3-hydroxy-3-methylbutyl)-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-(3-hydroxy-3-methylbutyl)-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-(3-hydroxy-3-methylbutyl)-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(CCC(C)(C)O)s1.
What is the InChIKey of 7-[5-[5-(3-hydroxy-3-methylbutyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The InChIKey is NAYKBCVRGBARFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7OS/c1-14(2)27-18-10-19(20-6-5-16-9-15(11-24)12-26-30(16)20)25-13-17(18)22-29-28-21(32-22)7-8-23(3,4)31/h5-6,9-10,12-14,31H,7-8H2,1-4H3,(H,25,27).
What are the key properties of 7-[5-[5-(3-hydroxy-3-methylbutyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
7-[5-[5-(3-hydroxy-3-methylbutyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 447.57 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[5-(3-hydroxy-3-methylbutyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 146382445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).