ethyl 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

C35H40FN7O5 — CID 70653112

IUPACethyl 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
SMILESCCOC(=O)N1CCN(C(=O)[C@@H]2CC[C@@H](NC(=O)c3ccc4[nH]nc(-c5ccnc(C)c5)c4c3)CN2Cc2c(F)cccc2OC)CC1
InChIInChI=1S/C35H40FN7O5/c1-4-48-35(46)42-16-14-41(15-17-42)34(45)30-11-9-25(20-43(30)21-27-28(36)6-5-7-31(27)47-3)38-33(44)24-8-10-29-26(19-24)32(40-39-29)23-12-13-37-22(2)18-23/h5-8,10,12-13,18-19,25,30H,4,9,11,14-17,20-21H2,1-3H3,(H,38,44)(H,39,40)/t25-,30+/m1/s1
InChIKeyLHELDPOQOIZVMY-RNAHPLFWSA-N
MW657.75 g/mol
LogP4.14
Rot. Bonds8

About ethyl 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

ethyl 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 70653112) has the molecular formula C35H40FN7O5 and a molecular weight of 657.75 g/mol. Its IUPAC name is ethyl 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 Nameethyl 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 CID70653112
Molecular FormulaC35H40FN7O5
Molecular Weight657.75 g/mol
Exact Mass657.31
IUPAC Nameethyl 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
SMILESCCOC(=O)N1CCN(C(=O)[C@@H]2CC[C@@H](NC(=O)c3ccc4[nH]nc(-c5ccnc(C)c5)c4c3)CN2Cc2c(F)cccc2OC)CC1
InChIInChI=1S/C35H40FN7O5/c1-4-48-35(46)42-16-14-41(15-17-42)34(45)30-11-9-25(20-43(30)21-27-28(36)6-5-7-31(27)47-3)38-33(44)24-8-10-29-26(19-24)32(40-39-29)23-12-13-37-22(2)18-23/h5-8,10,12-13,18-19,25,30H,4,9,11,14-17,20-21H2,1-3H3,(H,38,44)(H,39,40)/t25-,30+/m1/s1
InChIKeyLHELDPOQOIZVMY-RNAHPLFWSA-N
XLogP4.14
TPSA132.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.75
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 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 ethyl 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 ethyl 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 70653112) is ethyl 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 ethyl 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 ethyl 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 CCOC(=O)N1CCN(C(=O)[C@@H]2CC[C@@H](NC(=O)c3ccc4[nH]nc(-c5ccnc(C)c5)c4c3)CN2Cc2c(F)cccc2OC)CC1.
What is the InChIKey of ethyl 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 LHELDPOQOIZVMY-RNAHPLFWSA-N. The full InChI is InChI=1S/C35H40FN7O5/c1-4-48-35(46)42-16-14-41(15-17-42)34(45)30-11-9-25(20-43(30)21-27-28(36)6-5-7-31(27)47-3)38-33(44)24-8-10-29-26(19-24)32(40-39-29)23-12-13-37-22(2)18-23/h5-8,10,12-13,18-19,25,30H,4,9,11,14-17,20-21H2,1-3H3,(H,38,44)(H,39,40)/t25-,30+/m1/s1.
What are the key properties of ethyl 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?
ethyl 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 657.75 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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 70653112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).