oxan-4-yl 4-[(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate

C38H44FN7O6 — CID 89499211

IUPACoxan-4-yl 4-[(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate
SMILESCOc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CC[C@H]1C(=O)N1CCN(C(=O)OC2CCOCC2)CC1
InChIInChI=1S/C38H44FN7O6/c1-24-20-25(10-13-40-24)35-29-21-26(6-8-32(29)42-43-35)36(47)41-27-7-9-33(46(22-27)23-30-31(39)4-3-5-34(30)50-2)37(48)44-14-16-45(17-15-44)38(49)52-28-11-18-51-19-12-28/h3-6,8,10,13,20-21,27-28,33H,7,9,11-12,14-19,22-23H2,1-2H3,(H,41,47)(H,42,43)/t27-,33+/m1/s1
InChIKeyDBFCSAROVUZVHI-SYBRLPANSA-N
MW713.81 g/mol
LogP4.30
Rot. Bonds8

About oxan-4-yl 4-[(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate

oxan-4-yl 4-[(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate (PubChem CID 89499211) has the molecular formula C38H44FN7O6 and a molecular weight of 713.81 g/mol. Its IUPAC name is oxan-4-yl 4-[(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameoxan-4-yl 4-[(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate
PubChem CID89499211
Molecular FormulaC38H44FN7O6
Molecular Weight713.81 g/mol
Exact Mass713.33
IUPAC Nameoxan-4-yl 4-[(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate
SMILESCOc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CC[C@H]1C(=O)N1CCN(C(=O)OC2CCOCC2)CC1
InChIInChI=1S/C38H44FN7O6/c1-24-20-25(10-13-40-24)35-29-21-26(6-8-32(29)42-43-35)36(47)41-27-7-9-33(46(22-27)23-30-31(39)4-3-5-34(30)50-2)37(48)44-14-16-45(17-15-44)38(49)52-28-11-18-51-19-12-28/h3-6,8,10,13,20-21,27-28,33H,7,9,11-12,14-19,22-23H2,1-2H3,(H,41,47)(H,42,43)/t27-,33+/m1/s1
InChIKeyDBFCSAROVUZVHI-SYBRLPANSA-N
XLogP4.30
TPSA142.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500713.81
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze oxan-4-yl 4-[(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of oxan-4-yl 4-[(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate?
The IUPAC name of oxan-4-yl 4-[(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate (CID 89499211) is oxan-4-yl 4-[(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for oxan-4-yl 4-[(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for oxan-4-yl 4-[(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate is COc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CC[C@H]1C(=O)N1CCN(C(=O)OC2CCOCC2)CC1.
What is the InChIKey of oxan-4-yl 4-[(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate?
The InChIKey is DBFCSAROVUZVHI-SYBRLPANSA-N. The full InChI is InChI=1S/C38H44FN7O6/c1-24-20-25(10-13-40-24)35-29-21-26(6-8-32(29)42-43-35)36(47)41-27-7-9-33(46(22-27)23-30-31(39)4-3-5-34(30)50-2)37(48)44-14-16-45(17-15-44)38(49)52-28-11-18-51-19-12-28/h3-6,8,10,13,20-21,27-28,33H,7,9,11-12,14-19,22-23H2,1-2H3,(H,41,47)(H,42,43)/t27-,33+/m1/s1.
What are the key properties of oxan-4-yl 4-[(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate?
oxan-4-yl 4-[(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate has a molecular weight of 713.81 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl 4-[(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 89499211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).