3-[4-[(2,5-dimethyl-4-pyridinyl)amino]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]oxypropyl (2S)-2-[[(2R)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate

C49H63F2N9O9 — CID 118975374

About 3-[4-[(2,5-dimethyl-4-pyridinyl)amino]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]oxypropyl (2S)-2-[[(2R)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate

3-[4-[(2,5-dimethyl-4-pyridinyl)amino]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]oxypropyl (2S)-2-[[(2R)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate (PubChem CID 118975374) has the molecular formula C49H63F2N9O9 and a molecular weight of 960.09 g/mol. Its IUPAC name is 3-[4-[(2,5-dimethyl-4-pyridinyl)amino]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]oxypropyl (2S)-2-[[(2R)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate.

Molecular Properties

• Compound Name: 3-[4-[(2,5-dimethyl-4-pyridinyl)amino]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]oxypropyl (2S)-2-[[(2R)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate
• PubChem CID: 118975374
• Molecular Formula: C49H63F2N9O9
• Molecular Weight: 960.09 g/mol
• Exact Mass: 959.47
• IUPAC Name: 3-[4-[(2,5-dimethyl-4-pyridinyl)amino]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]oxypropyl (2S)-2-[[(2R)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate
• SMILES: CCOc1cc(F)c(Cn2nc(-c3ncc(OCCCOC(=O)[C@H](C)NC(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c(Nc4cc(C)ncc4C)n3)c3ccccc32)c(F)c1
• InChI: InChI=1S/C49H63F2N9O9/c1-11-65-32-24-35(50)34(36(51)25-32)28-60-39-19-13-12-17-33(39)41(59-60)43-54-27-40(42(58-43)56-38-23-30(3)53-26-29(38)2)66-21-16-22-67-45(62)31(4)55-44(61)37(57-47(64)69-49(8,9)10)18-14-15-20-52-46(63)68-48(5,6)7/h12-13,17,19,23-27,31,37H,11,14-16,18,20-22,28H2,1-10H3,(H,52,63)(H,55,61)(H,57,64)(H,53,54,56,58)/t31-,37+/m0/s1
• InChIKey: NLGDLYKDNVGXQC-DWEWYUIOSA-N
• XLogP: 8.38
• TPSA: 219.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	960.09
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,5-dimethyl-4-pyridinyl)amino]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]oxypropyl (2S)-2-[[(2R)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate?

The IUPAC name of 3-[4-[(2,5-dimethyl-4-pyridinyl)amino]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]oxypropyl (2S)-2-[[(2R)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate (CID 118975374) is 3-[4-[(2,5-dimethyl-4-pyridinyl)amino]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]oxypropyl (2S)-2-[[(2R)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate.

What is the SMILES notation for 3-[4-[(2,5-dimethyl-4-pyridinyl)amino]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]oxypropyl (2S)-2-[[(2R)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate?

The canonical SMILES for 3-[4-[(2,5-dimethyl-4-pyridinyl)amino]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]oxypropyl (2S)-2-[[(2R)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate is CCOc1cc(F)c(Cn2nc(-c3ncc(OCCCOC(=O)[C@H](C)NC(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c(Nc4cc(C)ncc4C)n3)c3ccccc32)c(F)c1.

What is the InChIKey of 3-[4-[(2,5-dimethyl-4-pyridinyl)amino]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]oxypropyl (2S)-2-[[(2R)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate?

The InChIKey is NLGDLYKDNVGXQC-DWEWYUIOSA-N. The full InChI is InChI=1S/C49H63F2N9O9/c1-11-65-32-24-35(50)34(36(51)25-32)28-60-39-19-13-12-17-33(39)41(59-60)43-54-27-40(42(58-43)56-38-23-30(3)53-26-29(38)2)66-21-16-22-67-45(62)31(4)55-44(61)37(57-47(64)69-49(8,9)10)18-14-15-20-52-46(63)68-48(5,6)7/h12-13,17,19,23-27,31,37H,11,14-16,18,20-22,28H2,1-10H3,(H,52,63)(H,55,61)(H,57,64)(H,53,54,56,58)/t31-,37+/m0/s1.

What are the key properties of 3-[4-[(2,5-dimethyl-4-pyridinyl)amino]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]oxypropyl (2S)-2-[[(2R)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate?

3-[4-[(2,5-dimethyl-4-pyridinyl)amino]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]oxypropyl (2S)-2-[[(2R)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate has a molecular weight of 960.09 g/mol, XLogP of 8.38, 21 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(2,5-dimethyl-4-pyridinyl)amino]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]oxypropyl (2S)-2-[[(2R)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate is sourced from PubChem (CID 118975374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).