benzyl N-[[(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-N-(2,2-dimethylhex-5-enyl)carbamate

C49H53F3N8O5 — CID 162768715

IUPACbenzyl N-[[(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-N-(2,2-dimethylhex-5-enyl)carbamate
SMILESC=CCCC(C)(C)CN(C[C@@]12C[C@@H](C(=O)Nc3nc(C(F)(F)F)ccc3C)N(C(=O)Cn3nc(C(C)=O)c4cc(-c5cnc(C)nc5)cc(CC=C)c43)[C@@H]1C2)C(=O)OCc1ccccc1
InChIInChI=1S/C49H53F3N8O5/c1-8-10-19-47(6,7)28-58(46(64)65-27-33-15-12-11-13-16-33)29-48-22-38(45(63)56-44-30(3)17-18-39(55-44)49(50,51)52)60(40(48)23-48)41(62)26-59-43-34(14-9-2)20-35(36-24-53-32(5)54-25-36)21-37(43)42(57-59)31(4)61/h8-9,11-13,15-18,20-21,24-25,38,40H,1-2,10,14,19,22-23,26-29H2,3-7H3,(H,55,56,63)/t38-,40+,48-/m0/s1
InChIKeyVUTAHZWVSCNWLO-WRCLWKGMSA-N
MW891.01 g/mol
LogP9.08
Rot. Bonds17

About benzyl N-[[(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-N-(2,2-dimethylhex-5-enyl)carbamate

benzyl N-[[(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-N-(2,2-dimethylhex-5-enyl)carbamate (PubChem CID 162768715) has the molecular formula C49H53F3N8O5 and a molecular weight of 891.01 g/mol. Its IUPAC name is benzyl N-[[(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-N-(2,2-dimethylhex-5-enyl)carbamate.

Molecular Properties

Compound Namebenzyl N-[[(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-N-(2,2-dimethylhex-5-enyl)carbamate
PubChem CID162768715
Molecular FormulaC49H53F3N8O5
Molecular Weight891.01 g/mol
Exact Mass890.41
IUPAC Namebenzyl N-[[(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-N-(2,2-dimethylhex-5-enyl)carbamate
SMILESC=CCCC(C)(C)CN(C[C@@]12C[C@@H](C(=O)Nc3nc(C(F)(F)F)ccc3C)N(C(=O)Cn3nc(C(C)=O)c4cc(-c5cnc(C)nc5)cc(CC=C)c43)[C@@H]1C2)C(=O)OCc1ccccc1
InChIInChI=1S/C49H53F3N8O5/c1-8-10-19-47(6,7)28-58(46(64)65-27-33-15-12-11-13-16-33)29-48-22-38(45(63)56-44-30(3)17-18-39(55-44)49(50,51)52)60(40(48)23-48)41(62)26-59-43-34(14-9-2)20-35(36-24-53-32(5)54-25-36)21-37(43)42(57-59)31(4)61/h8-9,11-13,15-18,20-21,24-25,38,40H,1-2,10,14,19,22-23,26-29H2,3-7H3,(H,55,56,63)/t38-,40+,48-/m0/s1
InChIKeyVUTAHZWVSCNWLO-WRCLWKGMSA-N
XLogP9.08
TPSA152.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.01
LogP ≤ 59.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze benzyl N-[[(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-N-(2,2-dimethylhex-5-enyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[[(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-N-(2,2-dimethylhex-5-enyl)carbamate?
The IUPAC name of benzyl N-[[(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-N-(2,2-dimethylhex-5-enyl)carbamate (CID 162768715) is benzyl N-[[(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-N-(2,2-dimethylhex-5-enyl)carbamate.
What is the SMILES notation for benzyl N-[[(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-N-(2,2-dimethylhex-5-enyl)carbamate?
The canonical SMILES for benzyl N-[[(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-N-(2,2-dimethylhex-5-enyl)carbamate is C=CCCC(C)(C)CN(C[C@@]12C[C@@H](C(=O)Nc3nc(C(F)(F)F)ccc3C)N(C(=O)Cn3nc(C(C)=O)c4cc(-c5cnc(C)nc5)cc(CC=C)c43)[C@@H]1C2)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[[(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-N-(2,2-dimethylhex-5-enyl)carbamate?
The InChIKey is VUTAHZWVSCNWLO-WRCLWKGMSA-N. The full InChI is InChI=1S/C49H53F3N8O5/c1-8-10-19-47(6,7)28-58(46(64)65-27-33-15-12-11-13-16-33)29-48-22-38(45(63)56-44-30(3)17-18-39(55-44)49(50,51)52)60(40(48)23-48)41(62)26-59-43-34(14-9-2)20-35(36-24-53-32(5)54-25-36)21-37(43)42(57-59)31(4)61/h8-9,11-13,15-18,20-21,24-25,38,40H,1-2,10,14,19,22-23,26-29H2,3-7H3,(H,55,56,63)/t38-,40+,48-/m0/s1.
What are the key properties of benzyl N-[[(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-N-(2,2-dimethylhex-5-enyl)carbamate?
benzyl N-[[(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-N-(2,2-dimethylhex-5-enyl)carbamate has a molecular weight of 891.01 g/mol, XLogP of 9.08, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-N-(2,2-dimethylhex-5-enyl)carbamate is sourced from PubChem (CID 162768715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).