N-[(2S)-1-[2-[2-[5-[[(2S)-1-[5-bromo-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-cyclopropyl-3-cyclopropylidene-1-oxopropan-2-yl]carbamoyl]pyrazol-1-yl]propyl]cyclopropyl]-1-cyclopropyl-3-[5-ethyl-2-fluoro-4-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

C56H65BrF8N10O6 — CID 167306228

About N-[(2S)-1-[2-[2-[5-[[(2S)-1-[5-bromo-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-cyclopropyl-3-cyclopropylidene-1-oxopropan-2-yl]carbamoyl]pyrazol-1-yl]propyl]cyclopropyl]-1-cyclopropyl-3-[5-ethyl-2-fluoro-4-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

N-[(2S)-1-[2-[2-[5-[[(2S)-1-[5-bromo-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-cyclopropyl-3-cyclopropylidene-1-oxopropan-2-yl]carbamoyl]pyrazol-1-yl]propyl]cyclopropyl]-1-cyclopropyl-3-[5-ethyl-2-fluoro-4-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 167306228) has the molecular formula C56H65BrF8N10O6 and a molecular weight of 1206.09 g/mol. Its IUPAC name is N-[(2S)-1-[2-[2-[5-[[(2S)-1-[5-bromo-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-cyclopropyl-3-cyclopropylidene-1-oxopropan-2-yl]carbamoyl]pyrazol-1-yl]propyl]cyclopropyl]-1-cyclopropyl-3-[5-ethyl-2-fluoro-4-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[2-[2-[5-[[(2S)-1-[5-bromo-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-cyclopropyl-3-cyclopropylidene-1-oxopropan-2-yl]carbamoyl]pyrazol-1-yl]propyl]cyclopropyl]-1-cyclopropyl-3-[5-ethyl-2-fluoro-4-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
• PubChem CID: 167306228
• Molecular Formula: C56H65BrF8N10O6
• Molecular Weight: 1206.09 g/mol
• Exact Mass: 1204.41
• IUPAC Name: N-[(2S)-1-[2-[2-[5-[[(2S)-1-[5-bromo-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-cyclopropyl-3-cyclopropylidene-1-oxopropan-2-yl]carbamoyl]pyrazol-1-yl]propyl]cyclopropyl]-1-cyclopropyl-3-[5-ethyl-2-fluoro-4-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
• SMILES: CCc1cc(NC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)C(C2CC2)C2CC2CC(C)n2nccc2C(=O)N[C@H](C(=O)Nc2cc(Br)c(C(C)C(=O)NCC(F)(F)F)cc2F)C(=C2CC2)C2CC2)c(F)cc1[C@@H](C)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C56H65BrF8N10O6/c1-7-30-20-41(39(58)21-35(30)28(5)49(76)66-24-55(60,61)62)70-54(81)48(73-51(78)43-14-16-68-74(43)26(2)3)46(33-12-13-33)37-19-34(37)18-27(4)75-44(15-17-69-75)52(79)72-47(45(31-8-9-31)32-10-11-32)53(80)71-42-23-38(57)36(22-40(42)59)29(6)50(77)67-25-56(63,64)65/h14-17,20-23,26-29,31,33-34,37,46-48H,7-13,18-19,24-25H2,1-6H3,(H,66,76)(H,67,77)(H,70,81)(H,71,80)(H,72,79)(H,73,78)/t27?,28-,29?,34?,37?,46?,47+,48+/m1/s1
• InChIKey: YWWJMPMACXIXPP-MCWLSSMVSA-N
• XLogP: 10.12
• TPSA: 210.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1206.09
LogP ≤ 5	10.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-[2-[5-[[(2S)-1-[5-bromo-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-cyclopropyl-3-cyclopropylidene-1-oxopropan-2-yl]carbamoyl]pyrazol-1-yl]propyl]cyclopropyl]-1-cyclopropyl-3-[5-ethyl-2-fluoro-4-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

The IUPAC name of N-[(2S)-1-[2-[2-[5-[[(2S)-1-[5-bromo-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-cyclopropyl-3-cyclopropylidene-1-oxopropan-2-yl]carbamoyl]pyrazol-1-yl]propyl]cyclopropyl]-1-cyclopropyl-3-[5-ethyl-2-fluoro-4-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (CID 167306228) is N-[(2S)-1-[2-[2-[5-[[(2S)-1-[5-bromo-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-cyclopropyl-3-cyclopropylidene-1-oxopropan-2-yl]carbamoyl]pyrazol-1-yl]propyl]cyclopropyl]-1-cyclopropyl-3-[5-ethyl-2-fluoro-4-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(2S)-1-[2-[2-[5-[[(2S)-1-[5-bromo-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-cyclopropyl-3-cyclopropylidene-1-oxopropan-2-yl]carbamoyl]pyrazol-1-yl]propyl]cyclopropyl]-1-cyclopropyl-3-[5-ethyl-2-fluoro-4-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

The canonical SMILES for N-[(2S)-1-[2-[2-[5-[[(2S)-1-[5-bromo-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-cyclopropyl-3-cyclopropylidene-1-oxopropan-2-yl]carbamoyl]pyrazol-1-yl]propyl]cyclopropyl]-1-cyclopropyl-3-[5-ethyl-2-fluoro-4-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is CCc1cc(NC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)C(C2CC2)C2CC2CC(C)n2nccc2C(=O)N[C@H](C(=O)Nc2cc(Br)c(C(C)C(=O)NCC(F)(F)F)cc2F)C(=C2CC2)C2CC2)c(F)cc1[C@@H](C)C(=O)NCC(F)(F)F.

What is the InChIKey of N-[(2S)-1-[2-[2-[5-[[(2S)-1-[5-bromo-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-cyclopropyl-3-cyclopropylidene-1-oxopropan-2-yl]carbamoyl]pyrazol-1-yl]propyl]cyclopropyl]-1-cyclopropyl-3-[5-ethyl-2-fluoro-4-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

The InChIKey is YWWJMPMACXIXPP-MCWLSSMVSA-N. The full InChI is InChI=1S/C56H65BrF8N10O6/c1-7-30-20-41(39(58)21-35(30)28(5)49(76)66-24-55(60,61)62)70-54(81)48(73-51(78)43-14-16-68-74(43)26(2)3)46(33-12-13-33)37-19-34(37)18-27(4)75-44(15-17-69-75)52(79)72-47(45(31-8-9-31)32-10-11-32)53(80)71-42-23-38(57)36(22-40(42)59)29(6)50(77)67-25-56(63,64)65/h14-17,20-23,26-29,31,33-34,37,46-48H,7-13,18-19,24-25H2,1-6H3,(H,66,76)(H,67,77)(H,70,81)(H,71,80)(H,72,79)(H,73,78)/t27?,28-,29?,34?,37?,46?,47+,48+/m1/s1.

What are the key properties of N-[(2S)-1-[2-[2-[5-[[(2S)-1-[5-bromo-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-cyclopropyl-3-cyclopropylidene-1-oxopropan-2-yl]carbamoyl]pyrazol-1-yl]propyl]cyclopropyl]-1-cyclopropyl-3-[5-ethyl-2-fluoro-4-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

N-[(2S)-1-[2-[2-[5-[[(2S)-1-[5-bromo-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-cyclopropyl-3-cyclopropylidene-1-oxopropan-2-yl]carbamoyl]pyrazol-1-yl]propyl]cyclopropyl]-1-cyclopropyl-3-[5-ethyl-2-fluoro-4-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 1206.09 g/mol, XLogP of 10.12, 24 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[2-[2-[5-[[(2S)-1-[5-bromo-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-cyclopropyl-3-cyclopropylidene-1-oxopropan-2-yl]carbamoyl]pyrazol-1-yl]propyl]cyclopropyl]-1-cyclopropyl-3-[5-ethyl-2-fluoro-4-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 167306228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).