2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[5-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]pentylsulfonylcarbamoyl]-2-pyridinyl]-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide

C64H75FN12O9S3 — CID 176788218

About 2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[5-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]pentylsulfonylcarbamoyl]-2-pyridinyl]-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide

2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[5-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]pentylsulfonylcarbamoyl]-2-pyridinyl]-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide (PubChem CID 176788218) has the molecular formula C64H75FN12O9S3 and a molecular weight of 1271.58 g/mol. Its IUPAC name is 2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[5-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]pentylsulfonylcarbamoyl]-2-pyridinyl]-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide.

Molecular Properties

• Compound Name: 2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[5-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]pentylsulfonylcarbamoyl]-2-pyridinyl]-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide
• PubChem CID: 176788218
• Molecular Formula: C64H75FN12O9S3
• Molecular Weight: 1271.58 g/mol
• Exact Mass: 1270.49
• IUPAC Name: 2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[5-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]pentylsulfonylcarbamoyl]-2-pyridinyl]-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(OCCCCCS(=O)(=O)NC(=O)c2nc(N3CCc4cccc(C(=O)Nc5nc6cccnc6s5)c4C3)ccc2-c2cnn(CC3CCCCC3)c2C)c1
• InChI: InChI=1S/C64H75FN12O9S3/c1-38-54(87-37-68-38)42-19-20-43(32-67-57(80)50-31-44(78)35-76(50)60(82)55(63(3,4)5)72-61(83)64(65)24-25-64)51(30-42)86-28-10-7-11-29-89(84,85)74-58(81)53-45(47-33-69-77(39(47)2)34-40-14-8-6-9-15-40)21-22-52(71-53)75-27-23-41-16-12-17-46(48(41)36-75)56(79)73-62-70-49-18-13-26-66-59(49)88-62/h12-13,16-22,26,30,33,37,40,44,50,55,78H,6-11,14-15,23-25,27-29,31-32,34-36H2,1-5H3,(H,67,80)(H,72,83)(H,74,81)(H,70,73,79)/t44-,50+,55-/m1/s1
• InChIKey: XUHRPLXCAKAEFV-SJZQNCIOSA-N
• XLogP: 9.01
• TPSA: 272.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1271.58
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[5-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]pentylsulfonylcarbamoyl]-2-pyridinyl]-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The IUPAC name of 2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[5-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]pentylsulfonylcarbamoyl]-2-pyridinyl]-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide (CID 176788218) is 2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[5-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]pentylsulfonylcarbamoyl]-2-pyridinyl]-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide.

What is the SMILES notation for 2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[5-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]pentylsulfonylcarbamoyl]-2-pyridinyl]-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The canonical SMILES for 2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[5-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]pentylsulfonylcarbamoyl]-2-pyridinyl]-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(OCCCCCS(=O)(=O)NC(=O)c2nc(N3CCc4cccc(C(=O)Nc5nc6cccnc6s5)c4C3)ccc2-c2cnn(CC3CCCCC3)c2C)c1.

What is the InChIKey of 2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[5-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]pentylsulfonylcarbamoyl]-2-pyridinyl]-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The InChIKey is XUHRPLXCAKAEFV-SJZQNCIOSA-N. The full InChI is InChI=1S/C64H75FN12O9S3/c1-38-54(87-37-68-38)42-19-20-43(32-67-57(80)50-31-44(78)35-76(50)60(82)55(63(3,4)5)72-61(83)64(65)24-25-64)51(30-42)86-28-10-7-11-29-89(84,85)74-58(81)53-45(47-33-69-77(39(47)2)34-40-14-8-6-9-15-40)21-22-52(71-53)75-27-23-41-16-12-17-46(48(41)36-75)56(79)73-62-70-49-18-13-26-66-59(49)88-62/h12-13,16-22,26,30,33,37,40,44,50,55,78H,6-11,14-15,23-25,27-29,31-32,34-36H2,1-5H3,(H,67,80)(H,72,83)(H,74,81)(H,70,73,79)/t44-,50+,55-/m1/s1.

What are the key properties of 2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[5-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]pentylsulfonylcarbamoyl]-2-pyridinyl]-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?

2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[5-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]pentylsulfonylcarbamoyl]-2-pyridinyl]-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide has a molecular weight of 1271.58 g/mol, XLogP of 9.01, 22 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[5-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]pentylsulfonylcarbamoyl]-2-pyridinyl]-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide is sourced from PubChem (CID 176788218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).