1-[(2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-2-oxoethyl]piperidin-2-yl]-4-phenylmethoxybutan-1-one

C39H41FN4O4 — CID 149095975

IUPAC1-[(2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-2-oxoethyl]piperidin-2-yl]-4-phenylmethoxybutan-1-one
SMILESCOc1cccc(F)c1CN1C[C@H](CC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CC[C@H]1C(=O)CCCOCc1ccccc1
InChIInChI=1S/C39H41FN4O4/c1-26-20-30(17-18-41-26)39-31-22-29(14-15-34(31)42-43-39)37(46)21-28-13-16-35(36(45)11-7-19-48-25-27-8-4-3-5-9-27)44(23-28)24-32-33(40)10-6-12-38(32)47-2/h3-6,8-10,12,14-15,17-18,20,22,28,35H,7,11,13,16,19,21,23-25H2,1-2H3,(H,42,43)/t28-,35-/m0/s1
InChIKeyQTPKZHWZEIPCRI-WJVKJDHCSA-N
MW648.78 g/mol
LogP7.50
Rot. Bonds14

About 1-[(2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-2-oxoethyl]piperidin-2-yl]-4-phenylmethoxybutan-1-one

1-[(2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-2-oxoethyl]piperidin-2-yl]-4-phenylmethoxybutan-1-one (PubChem CID 149095975) has the molecular formula C39H41FN4O4 and a molecular weight of 648.78 g/mol. Its IUPAC name is 1-[(2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-2-oxoethyl]piperidin-2-yl]-4-phenylmethoxybutan-1-one.

Molecular Properties

Compound Name1-[(2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-2-oxoethyl]piperidin-2-yl]-4-phenylmethoxybutan-1-one
PubChem CID149095975
Molecular FormulaC39H41FN4O4
Molecular Weight648.78 g/mol
Exact Mass648.31
IUPAC Name1-[(2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-2-oxoethyl]piperidin-2-yl]-4-phenylmethoxybutan-1-one
SMILESCOc1cccc(F)c1CN1C[C@H](CC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CC[C@H]1C(=O)CCCOCc1ccccc1
InChIInChI=1S/C39H41FN4O4/c1-26-20-30(17-18-41-26)39-31-22-29(14-15-34(31)42-43-39)37(46)21-28-13-16-35(36(45)11-7-19-48-25-27-8-4-3-5-9-27)44(23-28)24-32-33(40)10-6-12-38(32)47-2/h3-6,8-10,12,14-15,17-18,20,22,28,35H,7,11,13,16,19,21,23-25H2,1-2H3,(H,42,43)/t28-,35-/m0/s1
InChIKeyQTPKZHWZEIPCRI-WJVKJDHCSA-N
XLogP7.50
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.78
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-2-oxoethyl]piperidin-2-yl]-4-phenylmethoxybutan-1-one?
The IUPAC name of 1-[(2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-2-oxoethyl]piperidin-2-yl]-4-phenylmethoxybutan-1-one (CID 149095975) is 1-[(2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-2-oxoethyl]piperidin-2-yl]-4-phenylmethoxybutan-1-one.
What is the SMILES notation for 1-[(2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-2-oxoethyl]piperidin-2-yl]-4-phenylmethoxybutan-1-one?
The canonical SMILES for 1-[(2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-2-oxoethyl]piperidin-2-yl]-4-phenylmethoxybutan-1-one is COc1cccc(F)c1CN1C[C@H](CC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CC[C@H]1C(=O)CCCOCc1ccccc1.
What is the InChIKey of 1-[(2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-2-oxoethyl]piperidin-2-yl]-4-phenylmethoxybutan-1-one?
The InChIKey is QTPKZHWZEIPCRI-WJVKJDHCSA-N. The full InChI is InChI=1S/C39H41FN4O4/c1-26-20-30(17-18-41-26)39-31-22-29(14-15-34(31)42-43-39)37(46)21-28-13-16-35(36(45)11-7-19-48-25-27-8-4-3-5-9-27)44(23-28)24-32-33(40)10-6-12-38(32)47-2/h3-6,8-10,12,14-15,17-18,20,22,28,35H,7,11,13,16,19,21,23-25H2,1-2H3,(H,42,43)/t28-,35-/m0/s1.
What are the key properties of 1-[(2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-2-oxoethyl]piperidin-2-yl]-4-phenylmethoxybutan-1-one?
1-[(2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-2-oxoethyl]piperidin-2-yl]-4-phenylmethoxybutan-1-one has a molecular weight of 648.78 g/mol, XLogP of 7.50, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-2-oxoethyl]piperidin-2-yl]-4-phenylmethoxybutan-1-one is sourced from PubChem (CID 149095975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).