(2R,3S,4R,5S)-N-[4-[2-[3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]propanoyl-methylamino]ethylcarbamoyl]-2-methoxyphenyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide

C58H57Cl3F4N10O6 — CID 166813723

About (2R,3S,4R,5S)-N-[4-[2-[3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]propanoyl-methylamino]ethylcarbamoyl]-2-methoxyphenyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide

(2R,3S,4R,5S)-N-[4-[2-[3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]propanoyl-methylamino]ethylcarbamoyl]-2-methoxyphenyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide (PubChem CID 166813723) has the molecular formula C58H57Cl3F4N10O6 and a molecular weight of 1172.51 g/mol. Its IUPAC name is (2R,3S,4R,5S)-N-[4-[2-[3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]propanoyl-methylamino]ethylcarbamoyl]-2-methoxyphenyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,3S,4R,5S)-N-[4-[2-[3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]propanoyl-methylamino]ethylcarbamoyl]-2-methoxyphenyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
• PubChem CID: 166813723
• Molecular Formula: C58H57Cl3F4N10O6
• Molecular Weight: 1172.51 g/mol
• Exact Mass: 1170.35
• IUPAC Name: (2R,3S,4R,5S)-N-[4-[2-[3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]propanoyl-methylamino]ethylcarbamoyl]-2-methoxyphenyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
• SMILES: C=CC(=O)N1CCN(c2nc(NCCC(=O)N(C)CCNC(=O)c3ccc(NC(=O)[C@@H]4N[C@@H](CC(C)(C)C)[C@](C#N)(c5ccc(Cl)cc5F)[C@H]4c4cccc(Cl)c4F)c(OC)c3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1
• InChI: InChI=1S/C58H57Cl3F4N10O6/c1-7-44(77)74-22-24-75(25-23-74)53-34-28-37(61)46(47-38(62)12-9-13-41(47)76)50(65)51(34)71-56(72-53)68-19-18-45(78)73(5)21-20-67-54(79)31-14-17-40(42(26-31)81-6)69-55(80)52-48(33-10-8-11-36(60)49(33)64)58(30-66,43(70-52)29-57(2,3)4)35-16-15-32(59)27-39(35)63/h7-17,26-28,43,48,52,70,76H,1,18-25,29H2,2-6H3,(H,67,79)(H,69,80)(H,68,71,72)/t43-,48-,52+,58-/m0/s1
• InChIKey: BDRAFHQNTUPOKX-IXZDGQCWSA-N
• XLogP: 10.01
• TPSA: 205.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1172.51
LogP ≤ 5	10.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-N-[4-[2-[3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]propanoyl-methylamino]ethylcarbamoyl]-2-methoxyphenyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2R,3S,4R,5S)-N-[4-[2-[3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]propanoyl-methylamino]ethylcarbamoyl]-2-methoxyphenyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide (CID 166813723) is (2R,3S,4R,5S)-N-[4-[2-[3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]propanoyl-methylamino]ethylcarbamoyl]-2-methoxyphenyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,3S,4R,5S)-N-[4-[2-[3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]propanoyl-methylamino]ethylcarbamoyl]-2-methoxyphenyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2R,3S,4R,5S)-N-[4-[2-[3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]propanoyl-methylamino]ethylcarbamoyl]-2-methoxyphenyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide is C=CC(=O)N1CCN(c2nc(NCCC(=O)N(C)CCNC(=O)c3ccc(NC(=O)[C@@H]4N[C@@H](CC(C)(C)C)[C@](C#N)(c5ccc(Cl)cc5F)[C@H]4c4cccc(Cl)c4F)c(OC)c3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.

What is the InChIKey of (2R,3S,4R,5S)-N-[4-[2-[3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]propanoyl-methylamino]ethylcarbamoyl]-2-methoxyphenyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?

The InChIKey is BDRAFHQNTUPOKX-IXZDGQCWSA-N. The full InChI is InChI=1S/C58H57Cl3F4N10O6/c1-7-44(77)74-22-24-75(25-23-74)53-34-28-37(61)46(47-38(62)12-9-13-41(47)76)50(65)51(34)71-56(72-53)68-19-18-45(78)73(5)21-20-67-54(79)31-14-17-40(42(26-31)81-6)69-55(80)52-48(33-10-8-11-36(60)49(33)64)58(30-66,43(70-52)29-57(2,3)4)35-16-15-32(59)27-39(35)63/h7-17,26-28,43,48,52,70,76H,1,18-25,29H2,2-6H3,(H,67,79)(H,69,80)(H,68,71,72)/t43-,48-,52+,58-/m0/s1.

What are the key properties of (2R,3S,4R,5S)-N-[4-[2-[3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]propanoyl-methylamino]ethylcarbamoyl]-2-methoxyphenyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?

(2R,3S,4R,5S)-N-[4-[2-[3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]propanoyl-methylamino]ethylcarbamoyl]-2-methoxyphenyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide has a molecular weight of 1172.51 g/mol, XLogP of 10.01, 17 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5S)-N-[4-[2-[3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]propanoyl-methylamino]ethylcarbamoyl]-2-methoxyphenyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 166813723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).