(2S,4R)-N-[(1S)-3-[[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]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

C50H55FN12O5S2 — CID 175814861

About (2S,4R)-N-[(1S)-3-[[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]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-[[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]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 175814861) has the molecular formula C50H55FN12O5S2 and a molecular weight of 987.20 g/mol. Its IUPAC name is (2S,4R)-N-[(1S)-3-[[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]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-[[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]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: 175814861
• Molecular Formula: C50H55FN12O5S2
• Molecular Weight: 987.20 g/mol
• Exact Mass: 986.38
• IUPAC Name: (2S,4R)-N-[(1S)-3-[[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]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(C2CCC(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)CC2)s1
• InChI: InChI=1S/C50H55FN12O5S2/c1-27-42(69-26-55-27)30-8-6-29(7-9-30)36(58-44(66)40-19-34(64)25-62(40)47(67)43(49(2,3)4)59-48(68)50(51)16-17-50)21-41(65)57-32-12-10-31(11-13-32)45-60-61-46(70-45)35-24-54-38(20-37(35)53-5)39-15-14-33-18-28(22-52)23-56-63(33)39/h6-9,14-15,18,20,23-24,26,31-32,34,36,40,43,64H,10-13,16-17,19,21,25H2,1-5H3,(H,53,54)(H,57,65)(H,58,66)(H,59,68)/t31?,32?,34-,36+,40+,43-/m1/s1
• InChIKey: TZICXNKBDFIGCC-XOHCENAJSA-N
• XLogP: 6.64
• TPSA: 232.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	987.20
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1S)-3-[[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]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-[[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]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 175814861) is (2S,4R)-N-[(1S)-3-[[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]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-[[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]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-[[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]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(C2CCC(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)CC2)s1.

What is the InChIKey of (2S,4R)-N-[(1S)-3-[[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]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 TZICXNKBDFIGCC-XOHCENAJSA-N. The full InChI is InChI=1S/C50H55FN12O5S2/c1-27-42(69-26-55-27)30-8-6-29(7-9-30)36(58-44(66)40-19-34(64)25-62(40)47(67)43(49(2,3)4)59-48(68)50(51)16-17-50)21-41(65)57-32-12-10-31(11-13-32)45-60-61-46(70-45)35-24-54-38(20-37(35)53-5)39-15-14-33-18-28(22-52)23-56-63(33)39/h6-9,14-15,18,20,23-24,26,31-32,34,36,40,43,64H,10-13,16-17,19,21,25H2,1-5H3,(H,53,54)(H,57,65)(H,58,66)(H,59,68)/t31?,32?,34-,36+,40+,43-/m1/s1.

What are the key properties of (2S,4R)-N-[(1S)-3-[[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]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-[[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]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 987.20 g/mol, XLogP of 6.64, 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-[[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]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 175814861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).