ethyl 1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carboxylate

C30H32FN5O4 — CID 67996576

IUPACethyl 1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CN1Cc1c(F)cccc1OC
InChIInChI=1S/C30H32FN5O4/c1-4-40-30(38)26-11-9-21(16-36(26)17-23-24(31)6-5-7-27(23)39-3)33-29(37)20-8-10-25-22(15-20)28(35-34-25)19-12-13-32-18(2)14-19/h5-8,10,12-15,21,26H,4,9,11,16-17H2,1-3H3,(H,33,37)(H,34,35)
InChIKeyWJJRKPJKFPOAOE-UHFFFAOYSA-N
MW545.62 g/mol
LogP4.41
Rot. Bonds8

About ethyl 1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carboxylate

ethyl 1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carboxylate (PubChem CID 67996576) has the molecular formula C30H32FN5O4 and a molecular weight of 545.62 g/mol. Its IUPAC name is ethyl 1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carboxylate
PubChem CID67996576
Molecular FormulaC30H32FN5O4
Molecular Weight545.62 g/mol
Exact Mass545.24
IUPAC Nameethyl 1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CN1Cc1c(F)cccc1OC
InChIInChI=1S/C30H32FN5O4/c1-4-40-30(38)26-11-9-21(16-36(26)17-23-24(31)6-5-7-27(23)39-3)33-29(37)20-8-10-25-22(15-20)28(35-34-25)19-12-13-32-18(2)14-19/h5-8,10,12-15,21,26H,4,9,11,16-17H2,1-3H3,(H,33,37)(H,34,35)
InChIKeyWJJRKPJKFPOAOE-UHFFFAOYSA-N
XLogP4.41
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.62
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carboxylate?
The IUPAC name of ethyl 1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carboxylate (CID 67996576) is ethyl 1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carboxylate?
The canonical SMILES for ethyl 1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carboxylate is CCOC(=O)C1CCC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CN1Cc1c(F)cccc1OC.
What is the InChIKey of ethyl 1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carboxylate?
The InChIKey is WJJRKPJKFPOAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN5O4/c1-4-40-30(38)26-11-9-21(16-36(26)17-23-24(31)6-5-7-27(23)39-3)33-29(37)20-8-10-25-22(15-20)28(35-34-25)19-12-13-32-18(2)14-19/h5-8,10,12-15,21,26H,4,9,11,16-17H2,1-3H3,(H,33,37)(H,34,35).
What are the key properties of ethyl 1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carboxylate?
ethyl 1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carboxylate has a molecular weight of 545.62 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carboxylate is sourced from PubChem (CID 67996576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).