3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-N-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonyl-6-[methyl-[5-methyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyridazin-3-yl]amino]pyridine-2-carboxamide

C61H74N14O7S3 — CID 167520174

About 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-N-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonyl-6-[methyl-[5-methyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyridazin-3-yl]amino]pyridine-2-carboxamide

3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-N-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonyl-6-[methyl-[5-methyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyridazin-3-yl]amino]pyridine-2-carboxamide (PubChem CID 167520174) has the molecular formula C61H74N14O7S3 and a molecular weight of 1211.55 g/mol. Its IUPAC name is 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-N-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonyl-6-[methyl-[5-methyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyridazin-3-yl]amino]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-N-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonyl-6-[methyl-[5-methyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyridazin-3-yl]amino]pyridine-2-carboxamide
• PubChem CID: 167520174
• Molecular Formula: C61H74N14O7S3
• Molecular Weight: 1211.55 g/mol
• Exact Mass: 1210.50
• IUPAC Name: 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-N-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonyl-6-[methyl-[5-methyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyridazin-3-yl]amino]pyridine-2-carboxamide
• SMILES: Cc1cc(N(C)c2ccc(-c3cnn(CC45CC6CC(CC(C6)C4)C5)c3C)c(C(=O)NS(=O)(=O)CCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)n2)nnc1Nc1nc2cccnc2s1
• InChI: InChI=1S/C61H74N14O7S3/c1-35-22-49(70-71-54(35)69-59-66-46-12-11-20-62-57(46)84-59)73(7)48-19-18-44(45-31-65-75(37(45)3)33-61-27-39-23-40(28-61)25-41(24-39)29-61)51(67-48)56(79)72-85(81,82)21-10-8-9-13-50(77)68-53(60(4,5)6)58(80)74-32-43(76)26-47(74)55(78)63-30-38-14-16-42(17-15-38)52-36(2)64-34-83-52/h11-12,14-20,22,31,34,39-41,43,47,53,76H,8-10,13,21,23-30,32-33H2,1-7H3,(H,63,78)(H,68,77)(H,72,79)(H,66,69,71)/t39?,40?,41?,43-,47+,53-,61?/m1/s1
• InChIKey: AHNDZTBSZGMAIB-ZGUNSOJQSA-N
• XLogP: 8.95
• TPSA: 272.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1211.55
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-N-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonyl-6-[methyl-[5-methyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyridazin-3-yl]amino]pyridine-2-carboxamide?

The IUPAC name of 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-N-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonyl-6-[methyl-[5-methyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyridazin-3-yl]amino]pyridine-2-carboxamide (CID 167520174) is 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-N-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonyl-6-[methyl-[5-methyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyridazin-3-yl]amino]pyridine-2-carboxamide.

What is the SMILES notation for 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-N-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonyl-6-[methyl-[5-methyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyridazin-3-yl]amino]pyridine-2-carboxamide?

The canonical SMILES for 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-N-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonyl-6-[methyl-[5-methyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyridazin-3-yl]amino]pyridine-2-carboxamide is Cc1cc(N(C)c2ccc(-c3cnn(CC45CC6CC(CC(C6)C4)C5)c3C)c(C(=O)NS(=O)(=O)CCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)n2)nnc1Nc1nc2cccnc2s1.

What is the InChIKey of 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-N-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonyl-6-[methyl-[5-methyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyridazin-3-yl]amino]pyridine-2-carboxamide?

The InChIKey is AHNDZTBSZGMAIB-ZGUNSOJQSA-N. The full InChI is InChI=1S/C61H74N14O7S3/c1-35-22-49(70-71-54(35)69-59-66-46-12-11-20-62-57(46)84-59)73(7)48-19-18-44(45-31-65-75(37(45)3)33-61-27-39-23-40(28-61)25-41(24-39)29-61)51(67-48)56(79)72-85(81,82)21-10-8-9-13-50(77)68-53(60(4,5)6)58(80)74-32-43(76)26-47(74)55(78)63-30-38-14-16-42(17-15-38)52-36(2)64-34-83-52/h11-12,14-20,22,31,34,39-41,43,47,53,76H,8-10,13,21,23-30,32-33H2,1-7H3,(H,63,78)(H,68,77)(H,72,79)(H,66,69,71)/t39?,40?,41?,43-,47+,53-,61?/m1/s1.

What are the key properties of 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-N-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonyl-6-[methyl-[5-methyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyridazin-3-yl]amino]pyridine-2-carboxamide?

3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-N-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonyl-6-[methyl-[5-methyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyridazin-3-yl]amino]pyridine-2-carboxamide has a molecular weight of 1211.55 g/mol, XLogP of 8.95, 21 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-N-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonyl-6-[methyl-[5-methyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyridazin-3-yl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 167520174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).