(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-[2-[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]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]pyrrolidine-2-carboxamide

C69H80Cl2F2N10O9 — CID 167257987

About (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-[2-[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]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]pyrrolidine-2-carboxamide

(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-[2-[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]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]pyrrolidine-2-carboxamide (PubChem CID 167257987) has the molecular formula C69H80Cl2F2N10O9 and a molecular weight of 1302.36 g/mol. Its IUPAC name is (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-[2-[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]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-[2-[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]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]pyrrolidine-2-carboxamide
• PubChem CID: 167257987
• Molecular Formula: C69H80Cl2F2N10O9
• Molecular Weight: 1302.36 g/mol
• Exact Mass: 1300.55
• IUPAC Name: (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-[2-[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]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]pyrrolidine-2-carboxamide
• SMILES: C=CC(=O)N1CCN(c2nc(O[C@H](C)CN3CCC(OCCOCCOCCNC(=O)c4ccc(NC(=O)[C@@H]5N[C@@H](CC(C)(C)C)[C@](C#N)(c6ccc(Cl)cc6F)[C@H]5c5cccc(Cl)c5F)c(OC)c4)CC3)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1
• InChI: InChI=1S/C69H80Cl2F2N10O9/c1-7-60(85)81-26-28-82(29-27-81)64-50-21-25-83(57-38-47(84)35-44-11-8-9-12-49(44)57)41-56(50)77-67(79-64)92-43(2)40-80-23-19-48(20-24-80)91-34-33-90-32-31-89-30-22-75-65(86)45-15-18-55(58(36-45)88-6)76-66(87)63-61(51-13-10-14-53(71)62(51)73)69(42-74,59(78-63)39-68(3,4)5)52-17-16-46(70)37-54(52)72/h7-18,35-38,43,48,59,61,63,78,84H,1,19-34,39-41H2,2-6H3,(H,75,86)(H,76,87)/t43-,59+,61+,63-,69+/m1/s1
• InChIKey: WZLGDFZTOUUSFM-LYBLUDCVSA-N
• XLogP: 10.00
• TPSA: 216.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1302.36
LogP ≤ 5	10.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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 (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-[2-[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]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-[2-[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]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]pyrrolidine-2-carboxamide (CID 167257987) is (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-[2-[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]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-[2-[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]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-[2-[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]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]pyrrolidine-2-carboxamide is C=CC(=O)N1CCN(c2nc(O[C@H](C)CN3CCC(OCCOCCOCCNC(=O)c4ccc(NC(=O)[C@@H]5N[C@@H](CC(C)(C)C)[C@](C#N)(c6ccc(Cl)cc6F)[C@H]5c5cccc(Cl)c5F)c(OC)c4)CC3)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1.

What is the InChIKey of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-[2-[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]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]pyrrolidine-2-carboxamide?

The InChIKey is WZLGDFZTOUUSFM-LYBLUDCVSA-N. The full InChI is InChI=1S/C69H80Cl2F2N10O9/c1-7-60(85)81-26-28-82(29-27-81)64-50-21-25-83(57-38-47(84)35-44-11-8-9-12-49(44)57)41-56(50)77-67(79-64)92-43(2)40-80-23-19-48(20-24-80)91-34-33-90-32-31-89-30-22-75-65(86)45-15-18-55(58(36-45)88-6)76-66(87)63-61(51-13-10-14-53(71)62(51)73)69(42-74,59(78-63)39-68(3,4)5)52-17-16-46(70)37-54(52)72/h7-18,35-38,43,48,59,61,63,78,84H,1,19-34,39-41H2,2-6H3,(H,75,86)(H,76,87)/t43-,59+,61+,63-,69+/m1/s1.

What are the key properties of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-[2-[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]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]pyrrolidine-2-carboxamide?

(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-[2-[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]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]pyrrolidine-2-carboxamide has a molecular weight of 1302.36 g/mol, XLogP of 10.00, 24 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-[2-[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]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167257987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).