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

C71H84Cl2F2N10O10 — CID 166813688

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

(2R,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-[2-[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]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]pyrrolidine-2-carboxamide (PubChem CID 166813688) has the molecular formula C71H84Cl2F2N10O10 and a molecular weight of 1346.41 g/mol. Its IUPAC name is (2R,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-[2-[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]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-[2-[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]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]pyrrolidine-2-carboxamide
• PubChem CID: 166813688
• Molecular Formula: C71H84Cl2F2N10O10
• Molecular Weight: 1346.41 g/mol
• Exact Mass: 1344.57
• IUPAC Name: (2R,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-[2-[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]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]pyrrolidine-2-carboxamide
• SMILES: C=CC(=O)N1CCN(c2nc(O[C@H](C)CN3CCC(OCCOCCOCCOCCNC(=O)c4ccc(NC(=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/C71H84Cl2F2N10O10/c1-7-62(87)83-26-28-84(29-27-83)66-52-21-25-85(59-40-49(86)37-46-11-8-9-12-51(46)59)43-58(52)79-69(81-66)95-45(2)42-82-23-19-50(20-24-82)94-36-35-93-34-33-92-32-31-91-30-22-77-67(88)47-15-18-57(60(38-47)90-6)78-68(89)65-63(53-13-10-14-55(73)64(53)75)71(44-76,61(80-65)41-70(3,4)5)54-17-16-48(72)39-56(54)74/h7-18,37-40,45,50,61,63,65,80,86H,1,19-36,41-43H2,2-6H3,(H,77,88)(H,78,89)/t45-,61+,63?,65-,71+/m1/s1
• InChIKey: IEMSUYCYFSKAOX-APVCWUNKSA-N
• XLogP: 10.01
• TPSA: 225.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 27
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1346.41
LogP ≤ 5	10.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

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

The IUPAC name of (2R,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-[2-[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]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]pyrrolidine-2-carboxamide (CID 166813688) is (2R,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-[2-[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]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2R,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-[2-[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]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]pyrrolidine-2-carboxamide is C=CC(=O)N1CCN(c2nc(O[C@H](C)CN3CCC(OCCOCCOCCOCCNC(=O)c4ccc(NC(=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 (2R,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-[2-[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]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]pyrrolidine-2-carboxamide?

The InChIKey is IEMSUYCYFSKAOX-APVCWUNKSA-N. The full InChI is InChI=1S/C71H84Cl2F2N10O10/c1-7-62(87)83-26-28-84(29-27-83)66-52-21-25-85(59-40-49(86)37-46-11-8-9-12-51(46)59)43-58(52)79-69(81-66)95-45(2)42-82-23-19-50(20-24-82)94-36-35-93-34-33-92-32-31-91-30-22-77-67(88)47-15-18-57(60(38-47)90-6)78-68(89)65-63(53-13-10-14-55(73)64(53)75)71(44-76,61(80-65)41-70(3,4)5)54-17-16-48(72)39-56(54)74/h7-18,37-40,45,50,61,63,65,80,86H,1,19-36,41-43H2,2-6H3,(H,77,88)(H,78,89)/t45-,61+,63?,65-,71+/m1/s1.

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

(2R,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-[2-[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]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]pyrrolidine-2-carboxamide has a molecular weight of 1346.41 g/mol, XLogP of 10.01, 27 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-[2-[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]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166813688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).