methyl (2S)-2-[[6-[3-[2-[2-[2-[2-[2-[2-[2-[[1-[5-[5-[7-chloro-8-[[(1R)-1-(5-cyano-2-fluorophenyl)ethyl]amino]-3-fluoro-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]oxypentyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenoxy]-3-pyridinyl]methylamino]-5,5-dimethylhexanoate

C65H81ClF2N12O12 — CID 170636889

About methyl (2S)-2-[[6-[3-[2-[2-[2-[2-[2-[2-[2-[[1-[5-[5-[7-chloro-8-[[(1R)-1-(5-cyano-2-fluorophenyl)ethyl]amino]-3-fluoro-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]oxypentyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenoxy]-3-pyridinyl]methylamino]-5,5-dimethylhexanoate

methyl (2S)-2-[[6-[3-[2-[2-[2-[2-[2-[2-[2-[[1-[5-[5-[7-chloro-8-[[(1R)-1-(5-cyano-2-fluorophenyl)ethyl]amino]-3-fluoro-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]oxypentyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenoxy]-3-pyridinyl]methylamino]-5,5-dimethylhexanoate (PubChem CID 170636889) has the molecular formula C65H81ClF2N12O12 and a molecular weight of 1295.88 g/mol. Its IUPAC name is methyl (2S)-2-[[6-[3-[2-[2-[2-[2-[2-[2-[2-[[1-[5-[5-[7-chloro-8-[[(1R)-1-(5-cyano-2-fluorophenyl)ethyl]amino]-3-fluoro-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]oxypentyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenoxy]-3-pyridinyl]methylamino]-5,5-dimethylhexanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[6-[3-[2-[2-[2-[2-[2-[2-[2-[[1-[5-[5-[7-chloro-8-[[(1R)-1-(5-cyano-2-fluorophenyl)ethyl]amino]-3-fluoro-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]oxypentyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenoxy]-3-pyridinyl]methylamino]-5,5-dimethylhexanoate
• PubChem CID: 170636889
• Molecular Formula: C65H81ClF2N12O12
• Molecular Weight: 1295.88 g/mol
• Exact Mass: 1294.58
• IUPAC Name: methyl (2S)-2-[[6-[3-[2-[2-[2-[2-[2-[2-[2-[[1-[5-[5-[7-chloro-8-[[(1R)-1-(5-cyano-2-fluorophenyl)ethyl]amino]-3-fluoro-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]oxypentyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenoxy]-3-pyridinyl]methylamino]-5,5-dimethylhexanoate
• SMILES: COC(=O)[C@H](CCC(C)(C)C)NCc1ccc(Oc2cccc(OCC(=O)NCCOCCOCCOCCOCCOCCOCc3cn(CCCCCOc4ncc(-c5nc6c(N[C@H](C)c7cc(C#N)ccc7F)c(Cl)c(C)nc6cc5F)cn4)nn3)c2)nc1
• InChI: InChI=1S/C65H81ClF2N12O12/c1-44(52-33-46(36-69)13-15-53(52)67)76-62-59(66)45(2)75-56-35-54(68)60(77-61(56)62)48-39-73-64(74-40-48)90-21-9-7-8-20-80-41-49(78-79-80)42-89-32-31-88-30-29-87-28-27-86-26-25-85-24-23-84-22-19-70-57(81)43-91-50-11-10-12-51(34-50)92-58-16-14-47(38-72-58)37-71-55(63(82)83-6)17-18-65(3,4)5/h10-16,33-35,38-41,44,55,71H,7-9,17-32,37,42-43H2,1-6H3,(H,70,81)(H,75,76)/t44-,55+/m1/s1
• InChIKey: ZXFUMJSWJDCTGL-SVRBIREVSA-N
• XLogP: 9.65
• TPSA: 281.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 42
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1295.88
LogP ≤ 5	9.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[6-[3-[2-[2-[2-[2-[2-[2-[2-[[1-[5-[5-[7-chloro-8-[[(1R)-1-(5-cyano-2-fluorophenyl)ethyl]amino]-3-fluoro-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]oxypentyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenoxy]-3-pyridinyl]methylamino]-5,5-dimethylhexanoate?

The IUPAC name of methyl (2S)-2-[[6-[3-[2-[2-[2-[2-[2-[2-[2-[[1-[5-[5-[7-chloro-8-[[(1R)-1-(5-cyano-2-fluorophenyl)ethyl]amino]-3-fluoro-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]oxypentyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenoxy]-3-pyridinyl]methylamino]-5,5-dimethylhexanoate (CID 170636889) is methyl (2S)-2-[[6-[3-[2-[2-[2-[2-[2-[2-[2-[[1-[5-[5-[7-chloro-8-[[(1R)-1-(5-cyano-2-fluorophenyl)ethyl]amino]-3-fluoro-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]oxypentyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenoxy]-3-pyridinyl]methylamino]-5,5-dimethylhexanoate.

What is the SMILES notation for methyl (2S)-2-[[6-[3-[2-[2-[2-[2-[2-[2-[2-[[1-[5-[5-[7-chloro-8-[[(1R)-1-(5-cyano-2-fluorophenyl)ethyl]amino]-3-fluoro-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]oxypentyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenoxy]-3-pyridinyl]methylamino]-5,5-dimethylhexanoate?

The canonical SMILES for methyl (2S)-2-[[6-[3-[2-[2-[2-[2-[2-[2-[2-[[1-[5-[5-[7-chloro-8-[[(1R)-1-(5-cyano-2-fluorophenyl)ethyl]amino]-3-fluoro-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]oxypentyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenoxy]-3-pyridinyl]methylamino]-5,5-dimethylhexanoate is COC(=O)[C@H](CCC(C)(C)C)NCc1ccc(Oc2cccc(OCC(=O)NCCOCCOCCOCCOCCOCCOCc3cn(CCCCCOc4ncc(-c5nc6c(N[C@H](C)c7cc(C#N)ccc7F)c(Cl)c(C)nc6cc5F)cn4)nn3)c2)nc1.

What is the InChIKey of methyl (2S)-2-[[6-[3-[2-[2-[2-[2-[2-[2-[2-[[1-[5-[5-[7-chloro-8-[[(1R)-1-(5-cyano-2-fluorophenyl)ethyl]amino]-3-fluoro-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]oxypentyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenoxy]-3-pyridinyl]methylamino]-5,5-dimethylhexanoate?

The InChIKey is ZXFUMJSWJDCTGL-SVRBIREVSA-N. The full InChI is InChI=1S/C65H81ClF2N12O12/c1-44(52-33-46(36-69)13-15-53(52)67)76-62-59(66)45(2)75-56-35-54(68)60(77-61(56)62)48-39-73-64(74-40-48)90-21-9-7-8-20-80-41-49(78-79-80)42-89-32-31-88-30-29-87-28-27-86-26-25-85-24-23-84-22-19-70-57(81)43-91-50-11-10-12-51(34-50)92-58-16-14-47(38-72-58)37-71-55(63(82)83-6)17-18-65(3,4)5/h10-16,33-35,38-41,44,55,71H,7-9,17-32,37,42-43H2,1-6H3,(H,70,81)(H,75,76)/t44-,55+/m1/s1.

What are the key properties of methyl (2S)-2-[[6-[3-[2-[2-[2-[2-[2-[2-[2-[[1-[5-[5-[7-chloro-8-[[(1R)-1-(5-cyano-2-fluorophenyl)ethyl]amino]-3-fluoro-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]oxypentyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenoxy]-3-pyridinyl]methylamino]-5,5-dimethylhexanoate?

methyl (2S)-2-[[6-[3-[2-[2-[2-[2-[2-[2-[2-[[1-[5-[5-[7-chloro-8-[[(1R)-1-(5-cyano-2-fluorophenyl)ethyl]amino]-3-fluoro-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]oxypentyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenoxy]-3-pyridinyl]methylamino]-5,5-dimethylhexanoate has a molecular weight of 1295.88 g/mol, XLogP of 9.65, 42 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[6-[3-[2-[2-[2-[2-[2-[2-[2-[[1-[5-[5-[7-chloro-8-[[(1R)-1-(5-cyano-2-fluorophenyl)ethyl]amino]-3-fluoro-6-methyl-1,5-naphthyridin-2-yl]pyrimidin-2-yl]oxypentyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenoxy]-3-pyridinyl]methylamino]-5,5-dimethylhexanoate is sourced from PubChem (CID 170636889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).