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

C46H57F2N9O10 — CID 130466221

IUPAC2-[3,5-difluoro-4-[[3-[5-methoxy-4-[(3-methoxy-4-pyridinyl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl (2S)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate
SMILESCOc1cnccc1Nc1nc(-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)ncc1OC
InChIInChI=1S/C46H57F2N9O10/c1-27(52-41(58)34(54-44(61)67-46(5,6)7)15-12-13-18-50-43(60)66-45(2,3)4)42(59)65-21-20-64-28-22-31(47)30(32(48)23-28)26-57-35-16-11-10-14-29(35)38(56-57)40-51-25-37(63-9)39(55-40)53-33-17-19-49-24-36(33)62-8/h10-11,14,16-17,19,22-25,27,34H,12-13,15,18,20-21,26H2,1-9H3,(H,50,60)(H,52,58)(H,54,61)(H,49,51,53,55)/t27-,34-/m0/s1
InChIKeyBMVOQLREIWQOLM-FOPBOCKXSA-N
MW934.01 g/mol
LogP6.99
Rot. Bonds20

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

2-[3,5-difluoro-4-[[3-[5-methoxy-4-[(3-methoxy-4-pyridinyl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl (2S)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate (PubChem CID 130466221) has the molecular formula C46H57F2N9O10 and a molecular weight of 934.01 g/mol. Its IUPAC name is 2-[3,5-difluoro-4-[[3-[5-methoxy-4-[(3-methoxy-4-pyridinyl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl (2S)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate.

Molecular Properties

Compound Name2-[3,5-difluoro-4-[[3-[5-methoxy-4-[(3-methoxy-4-pyridinyl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl (2S)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate
PubChem CID130466221
Molecular FormulaC46H57F2N9O10
Molecular Weight934.01 g/mol
Exact Mass933.42
IUPAC Name2-[3,5-difluoro-4-[[3-[5-methoxy-4-[(3-methoxy-4-pyridinyl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl (2S)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate
SMILESCOc1cnccc1Nc1nc(-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)ncc1OC
InChIInChI=1S/C46H57F2N9O10/c1-27(52-41(58)34(54-44(61)67-46(5,6)7)15-12-13-18-50-43(60)66-45(2,3)4)42(59)65-21-20-64-28-22-31(47)30(32(48)23-28)26-57-35-16-11-10-14-29(35)38(56-57)40-51-25-37(63-9)39(55-40)53-33-17-19-49-24-36(33)62-8/h10-11,14,16-17,19,22-25,27,34H,12-13,15,18,20-21,26H2,1-9H3,(H,50,60)(H,52,58)(H,54,61)(H,49,51,53,55)/t27-,34-/m0/s1
InChIKeyBMVOQLREIWQOLM-FOPBOCKXSA-N
XLogP6.99
TPSA228.27 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500934.01
LogP ≤ 56.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[3,5-difluoro-4-[[3-[5-methoxy-4-[(3-methoxy-4-pyridinyl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl (2S)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate with MolForge

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Related Compounds

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
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
2-[3,5-difluoro-4-[[3-[4-[(3-methoxy-4-pyridinyl)amino]-5,6-dimethylpyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol
CID 118962548
tert-butyl N-[(2S)-1-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-[(2-methylpyrimidin-4-yl)amino]pyrimidin-5-yl]oxypropan-2-yl]carbamate
CID 118972024
2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-N-(3-methoxy-4-pyridinyl)-6-methylpyrimidin-4-amine
CID 118962636
1-[3,5-difluoro-4-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]ethanone
CID 86732438
N-[[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]methyl]pyrazine-2-carboxamide
CID 140701618
2-[3-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]-2-methylpropanoic acid
CID 89487718
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(2-methylsulfonylethoxy)-N-pyridin-4-ylpyrimidin-4-amine
CID 71554403
2-[1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-2-ylpyrimidin-4-amine
CID 130405195
(2R)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid
CID 126483043
lithium 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-methylpyrimidin-4-yl]amino]pyridine-3-carboxylate
CID 118962597

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-difluoro-4-[[3-[5-methoxy-4-[(3-methoxy-4-pyridinyl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl (2S)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate?
The IUPAC name of 2-[3,5-difluoro-4-[[3-[5-methoxy-4-[(3-methoxy-4-pyridinyl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl (2S)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate (CID 130466221) is 2-[3,5-difluoro-4-[[3-[5-methoxy-4-[(3-methoxy-4-pyridinyl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl (2S)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate.
What is the SMILES notation for 2-[3,5-difluoro-4-[[3-[5-methoxy-4-[(3-methoxy-4-pyridinyl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl (2S)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate?
The canonical SMILES for 2-[3,5-difluoro-4-[[3-[5-methoxy-4-[(3-methoxy-4-pyridinyl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl (2S)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate is COc1cnccc1Nc1nc(-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)ncc1OC.
What is the InChIKey of 2-[3,5-difluoro-4-[[3-[5-methoxy-4-[(3-methoxy-4-pyridinyl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl (2S)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate?
The InChIKey is BMVOQLREIWQOLM-FOPBOCKXSA-N. The full InChI is InChI=1S/C46H57F2N9O10/c1-27(52-41(58)34(54-44(61)67-46(5,6)7)15-12-13-18-50-43(60)66-45(2,3)4)42(59)65-21-20-64-28-22-31(47)30(32(48)23-28)26-57-35-16-11-10-14-29(35)38(56-57)40-51-25-37(63-9)39(55-40)53-33-17-19-49-24-36(33)62-8/h10-11,14,16-17,19,22-25,27,34H,12-13,15,18,20-21,26H2,1-9H3,(H,50,60)(H,52,58)(H,54,61)(H,49,51,53,55)/t27-,34-/m0/s1.
What are the key properties of 2-[3,5-difluoro-4-[[3-[5-methoxy-4-[(3-methoxy-4-pyridinyl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl (2S)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate?
2-[3,5-difluoro-4-[[3-[5-methoxy-4-[(3-methoxy-4-pyridinyl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl (2S)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate has a molecular weight of 934.01 g/mol, XLogP of 6.99, 20 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-difluoro-4-[[3-[5-methoxy-4-[(3-methoxy-4-pyridinyl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl (2S)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate is sourced from PubChem (CID 130466221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).