2-[3,5-difluoro-4-[[3-[4-[(2-fluoro-4-pyridinyl)amino]-5-methoxypyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl (2S)-2-[[(2R)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate

C45H54F3N9O9 — CID 140811159

About 2-[3,5-difluoro-4-[[3-[4-[(2-fluoro-4-pyridinyl)amino]-5-methoxypyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl (2S)-2-[[(2R)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate

2-[3,5-difluoro-4-[[3-[4-[(2-fluoro-4-pyridinyl)amino]-5-methoxypyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl (2S)-2-[[(2R)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate (PubChem CID 140811159) has the molecular formula C45H54F3N9O9 and a molecular weight of 921.97 g/mol. Its IUPAC name is 2-[3,5-difluoro-4-[[3-[4-[(2-fluoro-4-pyridinyl)amino]-5-methoxypyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl (2S)-2-[[(2R)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate.

Molecular Properties

• Compound Name: 2-[3,5-difluoro-4-[[3-[4-[(2-fluoro-4-pyridinyl)amino]-5-methoxypyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl (2S)-2-[[(2R)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate
• PubChem CID: 140811159
• Molecular Formula: C45H54F3N9O9
• Molecular Weight: 921.97 g/mol
• Exact Mass: 921.40
• IUPAC Name: 2-[3,5-difluoro-4-[[3-[4-[(2-fluoro-4-pyridinyl)amino]-5-methoxypyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl (2S)-2-[[(2R)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate
• SMILES: COc1cnc(-c2nn(Cc3c(F)cc(OCCOC(=O)[C@H](C)NC(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc3F)c3ccccc23)nc1Nc1ccnc(F)c1
• InChI: InChI=1S/C45H54F3N9O9/c1-26(52-40(58)33(54-43(61)66-45(5,6)7)14-11-12-17-50-42(60)65-44(2,3)4)41(59)64-20-19-63-28-22-31(46)30(32(47)23-28)25-57-34-15-10-9-13-29(34)37(56-57)39-51-24-35(62-8)38(55-39)53-27-16-18-49-36(48)21-27/h9-10,13,15-16,18,21-24,26,33H,11-12,14,17,19-20,25H2,1-8H3,(H,50,60)(H,52,58)(H,54,61)(H,49,51,53,55)/t26-,33+/m0/s1
• InChIKey: UJLOTDHGDQHHRY-OOOSNSGVSA-N
• XLogP: 7.12
• TPSA: 219.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.97
LogP ≤ 5	7.12
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': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-difluoro-4-[[3-[4-[(2-fluoro-4-pyridinyl)amino]-5-methoxypyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl (2S)-2-[[(2R)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate?

The IUPAC name of 2-[3,5-difluoro-4-[[3-[4-[(2-fluoro-4-pyridinyl)amino]-5-methoxypyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl (2S)-2-[[(2R)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate (CID 140811159) is 2-[3,5-difluoro-4-[[3-[4-[(2-fluoro-4-pyridinyl)amino]-5-methoxypyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl (2S)-2-[[(2R)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate.

What is the SMILES notation for 2-[3,5-difluoro-4-[[3-[4-[(2-fluoro-4-pyridinyl)amino]-5-methoxypyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl (2S)-2-[[(2R)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate?

The canonical SMILES for 2-[3,5-difluoro-4-[[3-[4-[(2-fluoro-4-pyridinyl)amino]-5-methoxypyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl (2S)-2-[[(2R)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate is COc1cnc(-c2nn(Cc3c(F)cc(OCCOC(=O)[C@H](C)NC(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc3F)c3ccccc23)nc1Nc1ccnc(F)c1.

What is the InChIKey of 2-[3,5-difluoro-4-[[3-[4-[(2-fluoro-4-pyridinyl)amino]-5-methoxypyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl (2S)-2-[[(2R)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate?

The InChIKey is UJLOTDHGDQHHRY-OOOSNSGVSA-N. The full InChI is InChI=1S/C45H54F3N9O9/c1-26(52-40(58)33(54-43(61)66-45(5,6)7)14-11-12-17-50-42(60)65-44(2,3)4)41(59)64-20-19-63-28-22-31(46)30(32(47)23-28)25-57-34-15-10-9-13-29(34)37(56-57)39-51-24-35(62-8)38(55-39)53-27-16-18-49-36(48)21-27/h9-10,13,15-16,18,21-24,26,33H,11-12,14,17,19-20,25H2,1-8H3,(H,50,60)(H,52,58)(H,54,61)(H,49,51,53,55)/t26-,33+/m0/s1.

What are the key properties of 2-[3,5-difluoro-4-[[3-[4-[(2-fluoro-4-pyridinyl)amino]-5-methoxypyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl (2S)-2-[[(2R)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate?

2-[3,5-difluoro-4-[[3-[4-[(2-fluoro-4-pyridinyl)amino]-5-methoxypyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl (2S)-2-[[(2R)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate has a molecular weight of 921.97 g/mol, XLogP of 7.12, 19 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-difluoro-4-[[3-[4-[(2-fluoro-4-pyridinyl)amino]-5-methoxypyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl (2S)-2-[[(2R)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate is sourced from PubChem (CID 140811159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).