N-[(2S)-1-cyclopropyl-1-[2-[2-[(2S)-1-cyclopropyl-3-[5-ethoxy-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxo-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propyl]cyclopropyl]cyclopropyl]-3-[2-fluoro-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxobutan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

C58H72F8N10O7 — CID 166470906

About N-[(2S)-1-cyclopropyl-1-[2-[2-[(2S)-1-cyclopropyl-3-[5-ethoxy-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxo-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propyl]cyclopropyl]cyclopropyl]-3-[2-fluoro-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxobutan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

N-[(2S)-1-cyclopropyl-1-[2-[2-[(2S)-1-cyclopropyl-3-[5-ethoxy-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxo-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propyl]cyclopropyl]cyclopropyl]-3-[2-fluoro-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxobutan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 166470906) has the molecular formula C58H72F8N10O7 and a molecular weight of 1173.26 g/mol. Its IUPAC name is N-[(2S)-1-cyclopropyl-1-[2-[2-[(2S)-1-cyclopropyl-3-[5-ethoxy-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxo-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propyl]cyclopropyl]cyclopropyl]-3-[2-fluoro-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxobutan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-cyclopropyl-1-[2-[2-[(2S)-1-cyclopropyl-3-[5-ethoxy-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxo-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propyl]cyclopropyl]cyclopropyl]-3-[2-fluoro-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxobutan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
• PubChem CID: 166470906
• Molecular Formula: C58H72F8N10O7
• Molecular Weight: 1173.26 g/mol
• Exact Mass: 1172.55
• IUPAC Name: N-[(2S)-1-cyclopropyl-1-[2-[2-[(2S)-1-cyclopropyl-3-[5-ethoxy-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxo-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propyl]cyclopropyl]cyclopropyl]-3-[2-fluoro-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxobutan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
• SMILES: CCOc1cc(NC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)C(C2CC2)C2CC2C2CC2C(C2CC2)[C@H](NC(=O)c2ccnn2C(C)C)C(=O)Nc2ccc(C(CC)C(=O)N(C)CC(F)(F)F)cc2F)c(F)cc1C(C)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C58H72F8N10O7/c1-9-34(56(82)74(8)27-58(64,65)66)33-15-16-42(40(59)21-33)70-54(80)49(72-52(78)44-17-19-68-75(44)28(3)4)47(31-11-12-31)38-22-36(38)37-23-39(37)48(32-13-14-32)50(73-53(79)45-18-20-69-76(45)29(5)6)55(81)71-43-25-46(83-10-2)35(24-41(43)60)30(7)51(77)67-26-57(61,62)63/h15-21,24-25,28-32,34,36-39,47-50H,9-14,22-23,26-27H2,1-8H3,(H,67,77)(H,70,80)(H,71,81)(H,72,78)(H,73,79)/t30?,34?,36?,37?,38?,39?,47?,48?,49-,50-/m0/s1
• InChIKey: ILOVZDQTGPEEKQ-VSBRNZQNSA-N
• XLogP: 9.71
• TPSA: 210.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 26
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1173.26
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-cyclopropyl-1-[2-[2-[(2S)-1-cyclopropyl-3-[5-ethoxy-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxo-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propyl]cyclopropyl]cyclopropyl]-3-[2-fluoro-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxobutan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

The IUPAC name of N-[(2S)-1-cyclopropyl-1-[2-[2-[(2S)-1-cyclopropyl-3-[5-ethoxy-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxo-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propyl]cyclopropyl]cyclopropyl]-3-[2-fluoro-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxobutan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (CID 166470906) is N-[(2S)-1-cyclopropyl-1-[2-[2-[(2S)-1-cyclopropyl-3-[5-ethoxy-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxo-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propyl]cyclopropyl]cyclopropyl]-3-[2-fluoro-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxobutan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(2S)-1-cyclopropyl-1-[2-[2-[(2S)-1-cyclopropyl-3-[5-ethoxy-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxo-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propyl]cyclopropyl]cyclopropyl]-3-[2-fluoro-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxobutan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

The canonical SMILES for N-[(2S)-1-cyclopropyl-1-[2-[2-[(2S)-1-cyclopropyl-3-[5-ethoxy-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxo-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propyl]cyclopropyl]cyclopropyl]-3-[2-fluoro-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxobutan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is CCOc1cc(NC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)C(C2CC2)C2CC2C2CC2C(C2CC2)[C@H](NC(=O)c2ccnn2C(C)C)C(=O)Nc2ccc(C(CC)C(=O)N(C)CC(F)(F)F)cc2F)c(F)cc1C(C)C(=O)NCC(F)(F)F.

What is the InChIKey of N-[(2S)-1-cyclopropyl-1-[2-[2-[(2S)-1-cyclopropyl-3-[5-ethoxy-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxo-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propyl]cyclopropyl]cyclopropyl]-3-[2-fluoro-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxobutan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

The InChIKey is ILOVZDQTGPEEKQ-VSBRNZQNSA-N. The full InChI is InChI=1S/C58H72F8N10O7/c1-9-34(56(82)74(8)27-58(64,65)66)33-15-16-42(40(59)21-33)70-54(80)49(72-52(78)44-17-19-68-75(44)28(3)4)47(31-11-12-31)38-22-36(38)37-23-39(37)48(32-13-14-32)50(73-53(79)45-18-20-69-76(45)29(5)6)55(81)71-43-25-46(83-10-2)35(24-41(43)60)30(7)51(77)67-26-57(61,62)63/h15-21,24-25,28-32,34,36-39,47-50H,9-14,22-23,26-27H2,1-8H3,(H,67,77)(H,70,80)(H,71,81)(H,72,78)(H,73,79)/t30?,34?,36?,37?,38?,39?,47?,48?,49-,50-/m0/s1.

What are the key properties of N-[(2S)-1-cyclopropyl-1-[2-[2-[(2S)-1-cyclopropyl-3-[5-ethoxy-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxo-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propyl]cyclopropyl]cyclopropyl]-3-[2-fluoro-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxobutan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

N-[(2S)-1-cyclopropyl-1-[2-[2-[(2S)-1-cyclopropyl-3-[5-ethoxy-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxo-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propyl]cyclopropyl]cyclopropyl]-3-[2-fluoro-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxobutan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 1173.26 g/mol, XLogP of 9.71, 26 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-cyclopropyl-1-[2-[2-[(2S)-1-cyclopropyl-3-[5-ethoxy-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxo-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propyl]cyclopropyl]cyclopropyl]-3-[2-fluoro-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxobutan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 166470906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).