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

C24H25FN8OS — CID 146441635

IUPAC7-[5-[5-[4-(fluoromethyl)-4-hydroxypiperidin-1-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(N2CCC(O)(CF)CC2)s1
InChIInChI=1S/C24H25FN8OS/c1-15(2)29-19-10-20(21-4-3-17-9-16(11-26)12-28-33(17)21)27-13-18(19)22-30-31-23(35-22)32-7-5-24(34,14-25)6-8-32/h3-4,9-10,12-13,15,34H,5-8,14H2,1-2H3,(H,27,29)
InChIKeyHMJOCJFKGFYUNJ-UHFFFAOYSA-N
MW492.58 g/mol
LogP3.91
Rot. Bonds6

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

7-[5-[5-[4-(fluoromethyl)-4-hydroxypiperidin-1-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 146441635) has the molecular formula C24H25FN8OS and a molecular weight of 492.58 g/mol. Its IUPAC name is 7-[5-[5-[4-(fluoromethyl)-4-hydroxypiperidin-1-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-[4-(fluoromethyl)-4-hydroxypiperidin-1-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
PubChem CID146441635
Molecular FormulaC24H25FN8OS
Molecular Weight492.58 g/mol
Exact Mass492.19
IUPAC Name7-[5-[5-[4-(fluoromethyl)-4-hydroxypiperidin-1-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(N2CCC(O)(CF)CC2)s1
InChIInChI=1S/C24H25FN8OS/c1-15(2)29-19-10-20(21-4-3-17-9-16(11-26)12-28-33(17)21)27-13-18(19)22-30-31-23(35-22)32-7-5-24(34,14-25)6-8-32/h3-4,9-10,12-13,15,34H,5-8,14H2,1-2H3,(H,27,29)
InChIKeyHMJOCJFKGFYUNJ-UHFFFAOYSA-N
XLogP3.91
TPSA115.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 7-[5-[5-[4-(fluoromethyl)-4-hydroxypiperidin-1-yl]-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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Frequently Asked Questions

What is the IUPAC name of 7-[5-[5-[4-(fluoromethyl)-4-hydroxypiperidin-1-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-[4-(fluoromethyl)-4-hydroxypiperidin-1-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (CID 146441635) is 7-[5-[5-[4-(fluoromethyl)-4-hydroxypiperidin-1-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-[4-(fluoromethyl)-4-hydroxypiperidin-1-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-[4-(fluoromethyl)-4-hydroxypiperidin-1-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(N2CCC(O)(CF)CC2)s1.
What is the InChIKey of 7-[5-[5-[4-(fluoromethyl)-4-hydroxypiperidin-1-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The InChIKey is HMJOCJFKGFYUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN8OS/c1-15(2)29-19-10-20(21-4-3-17-9-16(11-26)12-28-33(17)21)27-13-18(19)22-30-31-23(35-22)32-7-5-24(34,14-25)6-8-32/h3-4,9-10,12-13,15,34H,5-8,14H2,1-2H3,(H,27,29).
What are the key properties of 7-[5-[5-[4-(fluoromethyl)-4-hydroxypiperidin-1-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
7-[5-[5-[4-(fluoromethyl)-4-hydroxypiperidin-1-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 492.58 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[5-[4-(fluoromethyl)-4-hydroxypiperidin-1-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 146441635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).