5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-1,3,4-thiadiazole-2-carboxamide

C24H25FN8O2S — CID 146441321

IUPAC5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(C(=O)NCC(F)C(C)(C)O)s1
InChIInChI=1S/C24H25FN8O2S/c1-13(2)30-17-8-18(19-6-5-15-7-14(9-26)10-29-33(15)19)27-11-16(17)22-31-32-23(36-22)21(34)28-12-20(25)24(3,4)35/h5-8,10-11,13,20,35H,12H2,1-4H3,(H,27,30)(H,28,34)
InChIKeyKVVGKLQIJBKDRV-UHFFFAOYSA-N
MW508.58 g/mol
LogP3.45
Rot. Bonds8

About 5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-1,3,4-thiadiazole-2-carboxamide

5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 146441321) has the molecular formula C24H25FN8O2S and a molecular weight of 508.58 g/mol. Its IUPAC name is 5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID146441321
Molecular FormulaC24H25FN8O2S
Molecular Weight508.58 g/mol
Exact Mass508.18
IUPAC Name5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(C(=O)NCC(F)C(C)(C)O)s1
InChIInChI=1S/C24H25FN8O2S/c1-13(2)30-17-8-18(19-6-5-15-7-14(9-26)10-29-33(15)19)27-11-16(17)22-31-32-23(36-22)21(34)28-12-20(25)24(3,4)35/h5-8,10-11,13,20,35H,12H2,1-4H3,(H,27,30)(H,28,34)
InChIKeyKVVGKLQIJBKDRV-UHFFFAOYSA-N
XLogP3.45
TPSA141.12 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-1,3,4-thiadiazole-2-carboxamide (CID 146441321) is 5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-1,3,4-thiadiazole-2-carboxamide is CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(C(=O)NCC(F)C(C)(C)O)s1.
What is the InChIKey of 5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is KVVGKLQIJBKDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN8O2S/c1-13(2)30-17-8-18(19-6-5-15-7-14(9-26)10-29-33(15)19)27-11-16(17)22-31-32-23(36-22)21(34)28-12-20(25)24(3,4)35/h5-8,10-11,13,20,35H,12H2,1-4H3,(H,27,30)(H,28,34).
What are the key properties of 5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-1,3,4-thiadiazole-2-carboxamide?
5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 508.58 g/mol, XLogP of 3.45, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 146441321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).