1-[3,3-dimethyl-2-[5-[4-[6-[4-[[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]carbamoyl]anilino]-6-oxohexanoyl]piperazin-1-yl]pentanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C64H74F3N13O8S — CID 172872728

About 1-[3,3-dimethyl-2-[5-[4-[6-[4-[[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]carbamoyl]anilino]-6-oxohexanoyl]piperazin-1-yl]pentanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

1-[3,3-dimethyl-2-[5-[4-[6-[4-[[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]carbamoyl]anilino]-6-oxohexanoyl]piperazin-1-yl]pentanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 172872728) has the molecular formula C64H74F3N13O8S and a molecular weight of 1242.44 g/mol. Its IUPAC name is 1-[3,3-dimethyl-2-[5-[4-[6-[4-[[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]carbamoyl]anilino]-6-oxohexanoyl]piperazin-1-yl]pentanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[3,3-dimethyl-2-[5-[4-[6-[4-[[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]carbamoyl]anilino]-6-oxohexanoyl]piperazin-1-yl]pentanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 172872728
• Molecular Formula: C64H74F3N13O8S
• Molecular Weight: 1242.44 g/mol
• Exact Mass: 1241.55
• IUPAC Name: 1-[3,3-dimethyl-2-[5-[4-[6-[4-[[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]carbamoyl]anilino]-6-oxohexanoyl]piperazin-1-yl]pentanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ccc(NC(=O)Cn2cc(-c3ccc4c(NC(=O)c5ccc(NC(=O)CCCCC(=O)N6CCN(CCCCC(=O)NC(C(=O)N7CC(O)CC7C(=O)NCc7ccc(-c8scnc8C)cc7)C(C)(C)C)CC6)cc5)n[nH]c4c3)cn2)cc1C(F)(F)F
• InChI: InChI=1S/C64H74F3N13O8S/c1-39-13-21-47(31-50(39)64(65,66)67)72-55(84)37-79-35-45(34-70-79)44-20-24-49-51(30-44)75-76-59(49)74-60(86)43-18-22-46(23-19-43)71-53(82)10-6-7-12-56(85)78-28-26-77(27-29-78)25-9-8-11-54(83)73-58(63(3,4)5)62(88)80-36-48(81)32-52(80)61(87)68-33-41-14-16-42(17-15-41)57-40(2)69-38-89-57/h13-24,30-31,34-35,38,48,52,58,81H,6-12,25-29,32-33,36-37H2,1-5H3,(H,68,87)(H,71,82)(H,72,84)(H,73,83)(H2,74,75,76,86)
• InChIKey: CYKIHYPQZUDKDD-UHFFFAOYSA-N
• XLogP: 8.70
• TPSA: 268.98 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1242.44
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-dimethyl-2-[5-[4-[6-[4-[[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]carbamoyl]anilino]-6-oxohexanoyl]piperazin-1-yl]pentanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[3,3-dimethyl-2-[5-[4-[6-[4-[[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]carbamoyl]anilino]-6-oxohexanoyl]piperazin-1-yl]pentanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 172872728) is 1-[3,3-dimethyl-2-[5-[4-[6-[4-[[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]carbamoyl]anilino]-6-oxohexanoyl]piperazin-1-yl]pentanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[3,3-dimethyl-2-[5-[4-[6-[4-[[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]carbamoyl]anilino]-6-oxohexanoyl]piperazin-1-yl]pentanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[3,3-dimethyl-2-[5-[4-[6-[4-[[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]carbamoyl]anilino]-6-oxohexanoyl]piperazin-1-yl]pentanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ccc(NC(=O)Cn2cc(-c3ccc4c(NC(=O)c5ccc(NC(=O)CCCCC(=O)N6CCN(CCCCC(=O)NC(C(=O)N7CC(O)CC7C(=O)NCc7ccc(-c8scnc8C)cc7)C(C)(C)C)CC6)cc5)n[nH]c4c3)cn2)cc1C(F)(F)F.

What is the InChIKey of 1-[3,3-dimethyl-2-[5-[4-[6-[4-[[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]carbamoyl]anilino]-6-oxohexanoyl]piperazin-1-yl]pentanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is CYKIHYPQZUDKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H74F3N13O8S/c1-39-13-21-47(31-50(39)64(65,66)67)72-55(84)37-79-35-45(34-70-79)44-20-24-49-51(30-44)75-76-59(49)74-60(86)43-18-22-46(23-19-43)71-53(82)10-6-7-12-56(85)78-28-26-77(27-29-78)25-9-8-11-54(83)73-58(63(3,4)5)62(88)80-36-48(81)32-52(80)61(87)68-33-41-14-16-42(17-15-41)57-40(2)69-38-89-57/h13-24,30-31,34-35,38,48,52,58,81H,6-12,25-29,32-33,36-37H2,1-5H3,(H,68,87)(H,71,82)(H,72,84)(H,73,83)(H2,74,75,76,86).

What are the key properties of 1-[3,3-dimethyl-2-[5-[4-[6-[4-[[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]carbamoyl]anilino]-6-oxohexanoyl]piperazin-1-yl]pentanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

1-[3,3-dimethyl-2-[5-[4-[6-[4-[[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]carbamoyl]anilino]-6-oxohexanoyl]piperazin-1-yl]pentanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1242.44 g/mol, XLogP of 8.70, 23 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,3-dimethyl-2-[5-[4-[6-[4-[[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]carbamoyl]anilino]-6-oxohexanoyl]piperazin-1-yl]pentanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 172872728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).