2-methylpropyl N-[(2S)-1-[[5-[3-cyano-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-6-(furan-3-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate

C39H37N5O5 — CID 69132692

IUPAC2-methylpropyl N-[(2S)-1-[[5-[3-cyano-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-6-(furan-3-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate
SMILESCOc1ccc(Cn2nc(C#N)c3cc(-c4cc(OC[C@H](Cc5ccccc5)NC(=O)OCC(C)C)cnc4-c4ccoc4)ccc32)cc1
InChIInChI=1S/C39H37N5O5/c1-26(2)23-49-39(45)42-31(17-27-7-5-4-6-8-27)25-48-33-19-34(38(41-21-33)30-15-16-47-24-30)29-11-14-37-35(18-29)36(20-40)43-44(37)22-28-9-12-32(46-3)13-10-28/h4-16,18-19,21,24,26,31H,17,22-23,25H2,1-3H3,(H,42,45)/t31-/m0/s1
InChIKeyZKQBLEFAYMZTSH-HKBQPEDESA-N
MW655.76 g/mol
LogP7.66
Rot. Bonds13

About 2-methylpropyl N-[(2S)-1-[[5-[3-cyano-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-6-(furan-3-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate

2-methylpropyl N-[(2S)-1-[[5-[3-cyano-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-6-(furan-3-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate (PubChem CID 69132692) has the molecular formula C39H37N5O5 and a molecular weight of 655.76 g/mol. Its IUPAC name is 2-methylpropyl N-[(2S)-1-[[5-[3-cyano-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-6-(furan-3-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[(2S)-1-[[5-[3-cyano-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-6-(furan-3-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate
PubChem CID69132692
Molecular FormulaC39H37N5O5
Molecular Weight655.76 g/mol
Exact Mass655.28
IUPAC Name2-methylpropyl N-[(2S)-1-[[5-[3-cyano-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-6-(furan-3-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate
SMILESCOc1ccc(Cn2nc(C#N)c3cc(-c4cc(OC[C@H](Cc5ccccc5)NC(=O)OCC(C)C)cnc4-c4ccoc4)ccc32)cc1
InChIInChI=1S/C39H37N5O5/c1-26(2)23-49-39(45)42-31(17-27-7-5-4-6-8-27)25-48-33-19-34(38(41-21-33)30-15-16-47-24-30)29-11-14-37-35(18-29)36(20-40)43-44(37)22-28-9-12-32(46-3)13-10-28/h4-16,18-19,21,24,26,31H,17,22-23,25H2,1-3H3,(H,42,45)/t31-/m0/s1
InChIKeyZKQBLEFAYMZTSH-HKBQPEDESA-N
XLogP7.66
TPSA124.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.76
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-methylpropyl N-[(2S)-1-[[5-[3-cyano-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-6-(furan-3-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[(2S)-1-[[5-[3-cyano-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-6-(furan-3-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate?
The IUPAC name of 2-methylpropyl N-[(2S)-1-[[5-[3-cyano-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-6-(furan-3-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate (CID 69132692) is 2-methylpropyl N-[(2S)-1-[[5-[3-cyano-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-6-(furan-3-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[(2S)-1-[[5-[3-cyano-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-6-(furan-3-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for 2-methylpropyl N-[(2S)-1-[[5-[3-cyano-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-6-(furan-3-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate is COc1ccc(Cn2nc(C#N)c3cc(-c4cc(OC[C@H](Cc5ccccc5)NC(=O)OCC(C)C)cnc4-c4ccoc4)ccc32)cc1.
What is the InChIKey of 2-methylpropyl N-[(2S)-1-[[5-[3-cyano-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-6-(furan-3-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate?
The InChIKey is ZKQBLEFAYMZTSH-HKBQPEDESA-N. The full InChI is InChI=1S/C39H37N5O5/c1-26(2)23-49-39(45)42-31(17-27-7-5-4-6-8-27)25-48-33-19-34(38(41-21-33)30-15-16-47-24-30)29-11-14-37-35(18-29)36(20-40)43-44(37)22-28-9-12-32(46-3)13-10-28/h4-16,18-19,21,24,26,31H,17,22-23,25H2,1-3H3,(H,42,45)/t31-/m0/s1.
What are the key properties of 2-methylpropyl N-[(2S)-1-[[5-[3-cyano-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-6-(furan-3-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate?
2-methylpropyl N-[(2S)-1-[[5-[3-cyano-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-6-(furan-3-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate has a molecular weight of 655.76 g/mol, XLogP of 7.66, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[(2S)-1-[[5-[3-cyano-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-6-(furan-3-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 69132692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).