(2S,4R)-N-[(1S)-3-[[3-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]amino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

C48H51FN12O5S2 — CID 168727090

About (2S,4R)-N-[(1S)-3-[[3-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]amino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-N-[(1S)-3-[[3-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]amino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 168727090) has the molecular formula C48H51FN12O5S2 and a molecular weight of 959.15 g/mol. Its IUPAC name is (2S,4R)-N-[(1S)-3-[[3-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]amino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(1S)-3-[[3-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]amino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 168727090
• Molecular Formula: C48H51FN12O5S2
• Molecular Weight: 959.15 g/mol
• Exact Mass: 958.35
• IUPAC Name: (2S,4R)-N-[(1S)-3-[[3-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]amino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: CNc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(C2CC(NC(=O)C[C@H](NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)c3ccc(-c4scnc4C)cc3)C2)s1
• InChI: InChI=1S/C48H51FN12O5S2/c1-25-40(67-24-53-25)28-8-6-27(7-9-28)34(56-42(64)38-17-32(62)23-60(38)45(65)41(47(2,3)4)57-46(66)48(49)12-13-48)19-39(63)55-30-15-29(16-30)43-58-59-44(68-43)33-22-52-36(18-35(33)51-5)37-11-10-31-14-26(20-50)21-54-61(31)37/h6-11,14,18,21-22,24,29-30,32,34,38,41,62H,12-13,15-17,19,23H2,1-5H3,(H,51,52)(H,55,63)(H,56,64)(H,57,66)/t29?,30?,32-,34+,38+,41-/m1/s1
• InChIKey: QZBDINJHSPKPRE-DJVPDTFZSA-N
• XLogP: 5.86
• TPSA: 232.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.15
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1S)-3-[[3-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]amino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(1S)-3-[[3-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]amino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 168727090) is (2S,4R)-N-[(1S)-3-[[3-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]amino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(1S)-3-[[3-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]amino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(1S)-3-[[3-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]amino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is CNc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(C2CC(NC(=O)C[C@H](NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)c3ccc(-c4scnc4C)cc3)C2)s1.

What is the InChIKey of (2S,4R)-N-[(1S)-3-[[3-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]amino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is QZBDINJHSPKPRE-DJVPDTFZSA-N. The full InChI is InChI=1S/C48H51FN12O5S2/c1-25-40(67-24-53-25)28-8-6-27(7-9-28)34(56-42(64)38-17-32(62)23-60(38)45(65)41(47(2,3)4)57-46(66)48(49)12-13-48)19-39(63)55-30-15-29(16-30)43-58-59-44(68-43)33-22-52-36(18-35(33)51-5)37-11-10-31-14-26(20-50)21-54-61(31)37/h6-11,14,18,21-22,24,29-30,32,34,38,41,62H,12-13,15-17,19,23H2,1-5H3,(H,51,52)(H,55,63)(H,56,64)(H,57,66)/t29?,30?,32-,34+,38+,41-/m1/s1.

What are the key properties of (2S,4R)-N-[(1S)-3-[[3-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]amino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-N-[(1S)-3-[[3-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]amino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 959.15 g/mol, XLogP of 5.86, 14 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(1S)-3-[[3-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]amino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 168727090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).