4-[2-[(2R,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]-2-oxoethyl]-N-[2-[2-[1-[(2R)-2-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]piperidin-4-yl]oxyethoxy]ethyl]-3-methoxybenzamide

C68H77Cl2F2N9O8 — CID 163794489

About 4-[2-[(2R,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]-2-oxoethyl]-N-[2-[2-[1-[(2R)-2-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]piperidin-4-yl]oxyethoxy]ethyl]-3-methoxybenzamide

4-[2-[(2R,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]-2-oxoethyl]-N-[2-[2-[1-[(2R)-2-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]piperidin-4-yl]oxyethoxy]ethyl]-3-methoxybenzamide (PubChem CID 163794489) has the molecular formula C68H77Cl2F2N9O8 and a molecular weight of 1257.32 g/mol. Its IUPAC name is 4-[2-[(2R,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]-2-oxoethyl]-N-[2-[2-[1-[(2R)-2-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]piperidin-4-yl]oxyethoxy]ethyl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: 4-[2-[(2R,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]-2-oxoethyl]-N-[2-[2-[1-[(2R)-2-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]piperidin-4-yl]oxyethoxy]ethyl]-3-methoxybenzamide
• PubChem CID: 163794489
• Molecular Formula: C68H77Cl2F2N9O8
• Molecular Weight: 1257.32 g/mol
• Exact Mass: 1255.52
• IUPAC Name: 4-[2-[(2R,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]-2-oxoethyl]-N-[2-[2-[1-[(2R)-2-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]piperidin-4-yl]oxyethoxy]ethyl]-3-methoxybenzamide
• SMILES: C=CC(=O)N1CCN(c2nc(O[C@H](C)CN3CCC(OCCOCCNC(=O)c4ccc(CC(=O)[C@@H]5N[C@@H](CC(C)(C)C)[C@](C#N)(c6ccc(Cl)cc6F)C5c5cccc(Cl)c5F)c(OC)c4)CC3)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1
• InChI: InChI=1S/C68H77Cl2F2N9O8/c1-7-60(84)79-26-28-80(29-27-79)64-50-21-25-81(56-37-47(82)33-43-11-8-9-12-49(43)56)40-55(50)75-66(77-64)89-42(2)39-78-23-19-48(20-24-78)88-32-31-87-30-22-74-65(85)45-16-15-44(58(35-45)86-6)34-57(83)63-61(51-13-10-14-53(70)62(51)72)68(41-73,59(76-63)38-67(3,4)5)52-18-17-46(69)36-54(52)71/h7-18,33,35-37,42,48,59,61,63,76,82H,1,19-32,34,38-40H2,2-6H3,(H,74,85)/t42-,59+,61?,63+,68+/m1/s1
• InChIKey: MZPKUFPTHYJRNH-YSRJMZGXSA-N
• XLogP: 10.15
• TPSA: 194.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1257.32
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]-2-oxoethyl]-N-[2-[2-[1-[(2R)-2-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]piperidin-4-yl]oxyethoxy]ethyl]-3-methoxybenzamide?

The IUPAC name of 4-[2-[(2R,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]-2-oxoethyl]-N-[2-[2-[1-[(2R)-2-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]piperidin-4-yl]oxyethoxy]ethyl]-3-methoxybenzamide (CID 163794489) is 4-[2-[(2R,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]-2-oxoethyl]-N-[2-[2-[1-[(2R)-2-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]piperidin-4-yl]oxyethoxy]ethyl]-3-methoxybenzamide.

What is the SMILES notation for 4-[2-[(2R,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]-2-oxoethyl]-N-[2-[2-[1-[(2R)-2-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]piperidin-4-yl]oxyethoxy]ethyl]-3-methoxybenzamide?

The canonical SMILES for 4-[2-[(2R,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]-2-oxoethyl]-N-[2-[2-[1-[(2R)-2-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]piperidin-4-yl]oxyethoxy]ethyl]-3-methoxybenzamide is C=CC(=O)N1CCN(c2nc(O[C@H](C)CN3CCC(OCCOCCNC(=O)c4ccc(CC(=O)[C@@H]5N[C@@H](CC(C)(C)C)[C@](C#N)(c6ccc(Cl)cc6F)C5c5cccc(Cl)c5F)c(OC)c4)CC3)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1.

What is the InChIKey of 4-[2-[(2R,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]-2-oxoethyl]-N-[2-[2-[1-[(2R)-2-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]piperidin-4-yl]oxyethoxy]ethyl]-3-methoxybenzamide?

The InChIKey is MZPKUFPTHYJRNH-YSRJMZGXSA-N. The full InChI is InChI=1S/C68H77Cl2F2N9O8/c1-7-60(84)79-26-28-80(29-27-79)64-50-21-25-81(56-37-47(82)33-43-11-8-9-12-49(43)56)40-55(50)75-66(77-64)89-42(2)39-78-23-19-48(20-24-78)88-32-31-87-30-22-74-65(85)45-16-15-44(58(35-45)86-6)34-57(83)63-61(51-13-10-14-53(70)62(51)72)68(41-73,59(76-63)38-67(3,4)5)52-18-17-46(69)36-54(52)71/h7-18,33,35-37,42,48,59,61,63,76,82H,1,19-32,34,38-40H2,2-6H3,(H,74,85)/t42-,59+,61?,63+,68+/m1/s1.

What are the key properties of 4-[2-[(2R,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]-2-oxoethyl]-N-[2-[2-[1-[(2R)-2-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]piperidin-4-yl]oxyethoxy]ethyl]-3-methoxybenzamide?

4-[2-[(2R,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]-2-oxoethyl]-N-[2-[2-[1-[(2R)-2-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]piperidin-4-yl]oxyethoxy]ethyl]-3-methoxybenzamide has a molecular weight of 1257.32 g/mol, XLogP of 10.15, 22 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(2R,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]-2-oxoethyl]-N-[2-[2-[1-[(2R)-2-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]piperidin-4-yl]oxyethoxy]ethyl]-3-methoxybenzamide is sourced from PubChem (CID 163794489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).