tert-butyl 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 58941553

IUPACtert-butyl 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)OC(C)(C)C)cnc4-c4ccoc4)ccc32)cc1
InChIInChI=1S/C39H37N5O5/c1-39(2,3)49-38(45)42-30(18-26-8-6-5-7-9-26)25-48-32-20-33(37(41-22-32)29-16-17-47-24-29)28-12-15-36-34(19-28)35(21-40)43-44(36)23-27-10-13-31(46-4)14-11-27/h5-17,19-20,22,24,30H,18,23,25H2,1-4H3,(H,42,45)/t30-/m0/s1
InChIKeyUWZDRCGVOMAGAD-PMERELPUSA-N
MW655.76 g/mol
LogP7.80
Rot. Bonds11

About tert-butyl 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

tert-butyl 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 58941553) has the molecular formula C39H37N5O5 and a molecular weight of 655.76 g/mol. Its IUPAC name is tert-butyl 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 Nametert-butyl 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 CID58941553
Molecular FormulaC39H37N5O5
Molecular Weight655.76 g/mol
Exact Mass655.28
IUPAC Nametert-butyl 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)OC(C)(C)C)cnc4-c4ccoc4)ccc32)cc1
InChIInChI=1S/C39H37N5O5/c1-39(2,3)49-38(45)42-30(18-26-8-6-5-7-9-26)25-48-32-20-33(37(41-22-32)29-16-17-47-24-29)28-12-15-36-34(19-28)35(21-40)43-44(36)23-27-10-13-31(46-4)14-11-27/h5-17,19-20,22,24,30H,18,23,25H2,1-4H3,(H,42,45)/t30-/m0/s1
InChIKeyUWZDRCGVOMAGAD-PMERELPUSA-N
XLogP7.80
TPSA124.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.76
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 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 tert-butyl 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 58941553) is tert-butyl 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 tert-butyl 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 tert-butyl 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)OC(C)(C)C)cnc4-c4ccoc4)ccc32)cc1.
What is the InChIKey of tert-butyl 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 UWZDRCGVOMAGAD-PMERELPUSA-N. The full InChI is InChI=1S/C39H37N5O5/c1-39(2,3)49-38(45)42-30(18-26-8-6-5-7-9-26)25-48-32-20-33(37(41-22-32)29-16-17-47-24-29)28-12-15-36-34(19-28)35(21-40)43-44(36)23-27-10-13-31(46-4)14-11-27/h5-17,19-20,22,24,30H,18,23,25H2,1-4H3,(H,42,45)/t30-/m0/s1.
What are the key properties of tert-butyl 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?
tert-butyl 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 7.80, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 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 58941553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).