7-[(E)-but-2-enyl]-1-[2-[(3S,5S,6R)-6-methyl-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-[(pentanoylamino)methyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide

C39H44F3N9O4 — CID 170088616

IUPAC7-[(E)-but-2-enyl]-1-[2-[(3S,5S,6R)-6-methyl-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-[(pentanoylamino)methyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide
SMILESC/C=C/Cc1cc(-c2cnc(C)nc2)cc2c(C(N)=O)nn(CC(=O)N3C4[C@H](C)[C@]4(CNC(=O)CCCC)C[C@H]3C(=O)Nc3nc(C(F)(F)F)ccc3C)c12
InChIInChI=1S/C39H44F3N9O4/c1-6-8-10-24-14-25(26-17-44-23(5)45-18-26)15-27-32(35(43)54)49-50(33(24)27)19-31(53)51-28(16-38(22(4)34(38)51)20-46-30(52)11-9-7-2)37(55)48-36-21(3)12-13-29(47-36)39(40,41)42/h6,8,12-15,17-18,22,28,34H,7,9-11,16,19-20H2,1-5H3,(H2,43,54)(H,46,52)(H,47,48,55)/b8-6+/t22-,28-,34?,38+/m0/s1
InChIKeyFFLMNCJVKPOYGZ-HDAICOKFSA-N
MW759.83 g/mol
LogP5.29
Rot. Bonds13

About 7-[(E)-but-2-enyl]-1-[2-[(3S,5S,6R)-6-methyl-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-[(pentanoylamino)methyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide

7-[(E)-but-2-enyl]-1-[2-[(3S,5S,6R)-6-methyl-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-[(pentanoylamino)methyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide (PubChem CID 170088616) has the molecular formula C39H44F3N9O4 and a molecular weight of 759.83 g/mol. Its IUPAC name is 7-[(E)-but-2-enyl]-1-[2-[(3S,5S,6R)-6-methyl-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-[(pentanoylamino)methyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide.

Molecular Properties

Compound Name7-[(E)-but-2-enyl]-1-[2-[(3S,5S,6R)-6-methyl-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-[(pentanoylamino)methyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide
PubChem CID170088616
Molecular FormulaC39H44F3N9O4
Molecular Weight759.83 g/mol
Exact Mass759.35
IUPAC Name7-[(E)-but-2-enyl]-1-[2-[(3S,5S,6R)-6-methyl-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-[(pentanoylamino)methyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide
SMILESC/C=C/Cc1cc(-c2cnc(C)nc2)cc2c(C(N)=O)nn(CC(=O)N3C4[C@H](C)[C@]4(CNC(=O)CCCC)C[C@H]3C(=O)Nc3nc(C(F)(F)F)ccc3C)c12
InChIInChI=1S/C39H44F3N9O4/c1-6-8-10-24-14-25(26-17-44-23(5)45-18-26)15-27-32(35(43)54)49-50(33(24)27)19-31(53)51-28(16-38(22(4)34(38)51)20-46-30(52)11-9-7-2)37(55)48-36-21(3)12-13-29(47-36)39(40,41)42/h6,8,12-15,17-18,22,28,34H,7,9-11,16,19-20H2,1-5H3,(H2,43,54)(H,46,52)(H,47,48,55)/b8-6+/t22-,28-,34?,38+/m0/s1
InChIKeyFFLMNCJVKPOYGZ-HDAICOKFSA-N
XLogP5.29
TPSA178.09 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.83
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 7-[(E)-but-2-enyl]-1-[2-[(3S,5S,6R)-6-methyl-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-[(pentanoylamino)methyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(E)-but-2-enyl]-1-[2-[(3S,5S,6R)-6-methyl-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-[(pentanoylamino)methyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide?
The IUPAC name of 7-[(E)-but-2-enyl]-1-[2-[(3S,5S,6R)-6-methyl-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-[(pentanoylamino)methyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide (CID 170088616) is 7-[(E)-but-2-enyl]-1-[2-[(3S,5S,6R)-6-methyl-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-[(pentanoylamino)methyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide.
What is the SMILES notation for 7-[(E)-but-2-enyl]-1-[2-[(3S,5S,6R)-6-methyl-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-[(pentanoylamino)methyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide?
The canonical SMILES for 7-[(E)-but-2-enyl]-1-[2-[(3S,5S,6R)-6-methyl-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-[(pentanoylamino)methyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide is C/C=C/Cc1cc(-c2cnc(C)nc2)cc2c(C(N)=O)nn(CC(=O)N3C4[C@H](C)[C@]4(CNC(=O)CCCC)C[C@H]3C(=O)Nc3nc(C(F)(F)F)ccc3C)c12.
What is the InChIKey of 7-[(E)-but-2-enyl]-1-[2-[(3S,5S,6R)-6-methyl-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-[(pentanoylamino)methyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide?
The InChIKey is FFLMNCJVKPOYGZ-HDAICOKFSA-N. The full InChI is InChI=1S/C39H44F3N9O4/c1-6-8-10-24-14-25(26-17-44-23(5)45-18-26)15-27-32(35(43)54)49-50(33(24)27)19-31(53)51-28(16-38(22(4)34(38)51)20-46-30(52)11-9-7-2)37(55)48-36-21(3)12-13-29(47-36)39(40,41)42/h6,8,12-15,17-18,22,28,34H,7,9-11,16,19-20H2,1-5H3,(H2,43,54)(H,46,52)(H,47,48,55)/b8-6+/t22-,28-,34?,38+/m0/s1.
What are the key properties of 7-[(E)-but-2-enyl]-1-[2-[(3S,5S,6R)-6-methyl-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-[(pentanoylamino)methyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide?
7-[(E)-but-2-enyl]-1-[2-[(3S,5S,6R)-6-methyl-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-[(pentanoylamino)methyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide has a molecular weight of 759.83 g/mol, XLogP of 5.29, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-but-2-enyl]-1-[2-[(3S,5S,6R)-6-methyl-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-[(pentanoylamino)methyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide is sourced from PubChem (CID 170088616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).