tert-butyl 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

C37H44FN7O5 — CID 56591401

IUPACtert-butyl 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)OC(C)(C)C)CC1
InChIInChI=1S/C37H44FN7O5/c1-23-19-24(13-14-39-23)33-27-20-25(9-11-30(27)41-42-33)34(46)40-26-10-12-31(45(21-26)22-28-29(38)7-6-8-32(28)49-5)35(47)43-15-17-44(18-16-43)36(48)50-37(2,3)4/h6-9,11,13-14,19-20,26,31H,10,12,15-18,21-22H2,1-5H3,(H,40,46)(H,41,42)/t26-,31+/m1/s1
InChIKeyZBIAVFWZCYPEQI-NEEKEDPPSA-N
MW685.80 g/mol
LogP4.92
Rot. Bonds7

About tert-butyl 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

tert-butyl 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 56591401) has the molecular formula C37H44FN7O5 and a molecular weight of 685.80 g/mol. Its IUPAC name is tert-butyl 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 Nametert-butyl 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 CID56591401
Molecular FormulaC37H44FN7O5
Molecular Weight685.80 g/mol
Exact Mass685.34
IUPAC Nametert-butyl 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)OC(C)(C)C)CC1
InChIInChI=1S/C37H44FN7O5/c1-23-19-24(13-14-39-23)33-27-20-25(9-11-30(27)41-42-33)34(46)40-26-10-12-31(45(21-26)22-28-29(38)7-6-8-32(28)49-5)35(47)43-15-17-44(18-16-43)36(48)50-37(2,3)4/h6-9,11,13-14,19-20,26,31H,10,12,15-18,21-22H2,1-5H3,(H,40,46)(H,41,42)/t26-,31+/m1/s1
InChIKeyZBIAVFWZCYPEQI-NEEKEDPPSA-N
XLogP4.92
TPSA132.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.80
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 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 tert-butyl 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 tert-butyl 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 56591401) is tert-butyl 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 tert-butyl 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 tert-butyl 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)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 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 ZBIAVFWZCYPEQI-NEEKEDPPSA-N. The full InChI is InChI=1S/C37H44FN7O5/c1-23-19-24(13-14-39-23)33-27-20-25(9-11-30(27)41-42-33)34(46)40-26-10-12-31(45(21-26)22-28-29(38)7-6-8-32(28)49-5)35(47)43-15-17-44(18-16-43)36(48)50-37(2,3)4/h6-9,11,13-14,19-20,26,31H,10,12,15-18,21-22H2,1-5H3,(H,40,46)(H,41,42)/t26-,31+/m1/s1.
What are the key properties of tert-butyl 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?
tert-butyl 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 685.80 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 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 56591401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).