(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-5-[[hex-5-enoyl(methyl)amino]methyl]-N-[5-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C40H43F3N8O4 — CID 135319255

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-5-[[hex-5-enoyl(methyl)amino]methyl]-N-[5-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESC=CCCCC(=O)N(C)C[C@@]12C[C@@H](C(=O)Nc3ccc(C)c(C(F)(F)F)n3)N(C(=O)Cn3nc(C(C)=O)c4cc(-c5cnc(C)nc5)cc(CC=C)c43)[C@@H]1C2
InChIInChI=1S/C40H43F3N8O4/c1-7-9-10-12-33(53)49(6)22-39-17-30(38(55)47-32-14-13-23(3)37(46-32)40(41,42)43)51(31(39)18-39)34(54)21-50-36-26(11-8-2)15-27(28-19-44-25(5)45-20-28)16-29(36)35(48-50)24(4)52/h7-8,13-16,19-20,30-31H,1-2,9-12,17-18,21-22H2,3-6H3,(H,46,47,55)/t30-,31+,39-/m0/s1
InChIKeySZZQFJVNFLAQEK-OGKPPLAJSA-N
MW756.83 g/mol
LogP6.27
Rot. Bonds14

About (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-5-[[hex-5-enoyl(methyl)amino]methyl]-N-[5-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-5-[[hex-5-enoyl(methyl)amino]methyl]-N-[5-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 135319255) has the molecular formula C40H43F3N8O4 and a molecular weight of 756.83 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-5-[[hex-5-enoyl(methyl)amino]methyl]-N-[5-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-5-[[hex-5-enoyl(methyl)amino]methyl]-N-[5-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID135319255
Molecular FormulaC40H43F3N8O4
Molecular Weight756.83 g/mol
Exact Mass756.34
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-5-[[hex-5-enoyl(methyl)amino]methyl]-N-[5-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESC=CCCCC(=O)N(C)C[C@@]12C[C@@H](C(=O)Nc3ccc(C)c(C(F)(F)F)n3)N(C(=O)Cn3nc(C(C)=O)c4cc(-c5cnc(C)nc5)cc(CC=C)c43)[C@@H]1C2
InChIInChI=1S/C40H43F3N8O4/c1-7-9-10-12-33(53)49(6)22-39-17-30(38(55)47-32-14-13-23(3)37(46-32)40(41,42)43)51(31(39)18-39)34(54)21-50-36-26(11-8-2)15-27(28-19-44-25(5)45-20-28)16-29(36)35(48-50)24(4)52/h7-8,13-16,19-20,30-31H,1-2,9-12,17-18,21-22H2,3-6H3,(H,46,47,55)/t30-,31+,39-/m0/s1
InChIKeySZZQFJVNFLAQEK-OGKPPLAJSA-N
XLogP6.27
TPSA143.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.83
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-5-[[hex-5-enoyl(methyl)amino]methyl]-N-[5-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-5-[[hex-5-enoyl(methyl)amino]methyl]-N-[5-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 135319255) is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-5-[[hex-5-enoyl(methyl)amino]methyl]-N-[5-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-5-[[hex-5-enoyl(methyl)amino]methyl]-N-[5-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-5-[[hex-5-enoyl(methyl)amino]methyl]-N-[5-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is C=CCCCC(=O)N(C)C[C@@]12C[C@@H](C(=O)Nc3ccc(C)c(C(F)(F)F)n3)N(C(=O)Cn3nc(C(C)=O)c4cc(-c5cnc(C)nc5)cc(CC=C)c43)[C@@H]1C2.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-5-[[hex-5-enoyl(methyl)amino]methyl]-N-[5-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is SZZQFJVNFLAQEK-OGKPPLAJSA-N. The full InChI is InChI=1S/C40H43F3N8O4/c1-7-9-10-12-33(53)49(6)22-39-17-30(38(55)47-32-14-13-23(3)37(46-32)40(41,42)43)51(31(39)18-39)34(54)21-50-36-26(11-8-2)15-27(28-19-44-25(5)45-20-28)16-29(36)35(48-50)24(4)52/h7-8,13-16,19-20,30-31H,1-2,9-12,17-18,21-22H2,3-6H3,(H,46,47,55)/t30-,31+,39-/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-5-[[hex-5-enoyl(methyl)amino]methyl]-N-[5-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-5-[[hex-5-enoyl(methyl)amino]methyl]-N-[5-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 756.83 g/mol, XLogP of 6.27, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-5-[[hex-5-enoyl(methyl)amino]methyl]-N-[5-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 135319255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).