N-[(2S)-1-[(2S,4R)-2-[(3S)-5-[[1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxopentanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide

C50H55FN12O5S2 — CID 170175507

About N-[(2S)-1-[(2S,4R)-2-[(3S)-5-[[1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxopentanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide

N-[(2S)-1-[(2S,4R)-2-[(3S)-5-[[1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxopentanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide (PubChem CID 170175507) has the molecular formula C50H55FN12O5S2 and a molecular weight of 987.20 g/mol. Its IUPAC name is N-[(2S)-1-[(2S,4R)-2-[(3S)-5-[[1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxopentanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(2S,4R)-2-[(3S)-5-[[1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxopentanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide
• PubChem CID: 170175507
• Molecular Formula: C50H55FN12O5S2
• Molecular Weight: 987.20 g/mol
• Exact Mass: 986.38
• IUPAC Name: N-[(2S)-1-[(2S,4R)-2-[(3S)-5-[[1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxopentanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide
• SMILES: CNc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(N2CCC(NC(=O)C[C@H](CC(=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/c1-28-43(69-27-55-28)31-8-6-30(7-9-31)32(19-41(65)40-21-35(64)26-62(40)46(67)44(49(2,3)4)58-47(68)50(51)14-15-50)20-42(66)57-33-12-16-61(17-13-33)48-60-59-45(70-48)36-25-54-38(22-37(36)53-5)39-11-10-34-18-29(23-52)24-56-63(34)39/h6-11,18,22,24-25,27,32-33,35,40,44,64H,12-17,19-21,26H2,1-5H3,(H,53,54)(H,57,66)(H,58,68)/t32-,35+,40-,44+/m0/s1
• InChIKey: LQJDFWSACQMMCM-HFWOXAJTSA-N
• XLogP: 6.47
• TPSA: 223.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	987.20
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2S,4R)-2-[(3S)-5-[[1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxopentanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide?

The IUPAC name of N-[(2S)-1-[(2S,4R)-2-[(3S)-5-[[1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxopentanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide (CID 170175507) is N-[(2S)-1-[(2S,4R)-2-[(3S)-5-[[1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxopentanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide.

What is the SMILES notation for N-[(2S)-1-[(2S,4R)-2-[(3S)-5-[[1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxopentanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide?

The canonical SMILES for N-[(2S)-1-[(2S,4R)-2-[(3S)-5-[[1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxopentanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide is CNc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(N2CCC(NC(=O)C[C@H](CC(=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 N-[(2S)-1-[(2S,4R)-2-[(3S)-5-[[1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxopentanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide?

The InChIKey is LQJDFWSACQMMCM-HFWOXAJTSA-N. The full InChI is InChI=1S/C50H55FN12O5S2/c1-28-43(69-27-55-28)31-8-6-30(7-9-31)32(19-41(65)40-21-35(64)26-62(40)46(67)44(49(2,3)4)58-47(68)50(51)14-15-50)20-42(66)57-33-12-16-61(17-13-33)48-60-59-45(70-48)36-25-54-38(22-37(36)53-5)39-11-10-34-18-29(23-52)24-56-63(34)39/h6-11,18,22,24-25,27,32-33,35,40,44,64H,12-17,19-21,26H2,1-5H3,(H,53,54)(H,57,66)(H,58,68)/t32-,35+,40-,44+/m0/s1.

What are the key properties of N-[(2S)-1-[(2S,4R)-2-[(3S)-5-[[1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxopentanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide?

N-[(2S)-1-[(2S,4R)-2-[(3S)-5-[[1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxopentanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide has a molecular weight of 987.20 g/mol, XLogP of 6.47, 15 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(2S,4R)-2-[(3S)-5-[[1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxopentanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 170175507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).