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

C39H41F3N8O5 — CID 162768772

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxy-7-prop-2-enylindazol-1-yl]acetyl]-5-[(hex-5-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESC=CCCCC(=O)NC[C@@]12C[C@@H](C(=O)Nc3nc(C(F)(F)F)ccc3C)N(C(=O)Cn3nc(C(C)=O)c4cc(Oc5ncc(C)cn5)cc(CC=C)c43)[C@@H]1C2
InChIInChI=1S/C39H41F3N8O5/c1-6-8-9-11-31(52)45-21-38-16-28(36(54)47-35-23(4)12-13-29(46-35)39(40,41)42)50(30(38)17-38)32(53)20-49-34-25(10-7-2)14-26(15-27(34)33(48-49)24(5)51)55-37-43-18-22(3)19-44-37/h6-7,12-15,18-19,28,30H,1-2,8-11,16-17,20-21H2,3-5H3,(H,45,52)(H,46,47,54)/t28-,30+,38-/m0/s1
InChIKeyFOLHTKWPAPIPPT-MFWXWUNVSA-N
MW758.80 g/mol
LogP6.05
Rot. Bonds15

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

(1R,3S,5R)-2-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxy-7-prop-2-enylindazol-1-yl]acetyl]-5-[(hex-5-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 162768772) has the molecular formula C39H41F3N8O5 and a molecular weight of 758.80 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxy-7-prop-2-enylindazol-1-yl]acetyl]-5-[(hex-5-enoylamino)methyl]-N-[3-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-(5-methylpyrimidin-2-yl)oxy-7-prop-2-enylindazol-1-yl]acetyl]-5-[(hex-5-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID162768772
Molecular FormulaC39H41F3N8O5
Molecular Weight758.80 g/mol
Exact Mass758.32
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxy-7-prop-2-enylindazol-1-yl]acetyl]-5-[(hex-5-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESC=CCCCC(=O)NC[C@@]12C[C@@H](C(=O)Nc3nc(C(F)(F)F)ccc3C)N(C(=O)Cn3nc(C(C)=O)c4cc(Oc5ncc(C)cn5)cc(CC=C)c43)[C@@H]1C2
InChIInChI=1S/C39H41F3N8O5/c1-6-8-9-11-31(52)45-21-38-16-28(36(54)47-35-23(4)12-13-29(46-35)39(40,41)42)50(30(38)17-38)32(53)20-49-34-25(10-7-2)14-26(15-27(34)33(48-49)24(5)51)55-37-43-18-22(3)19-44-37/h6-7,12-15,18-19,28,30H,1-2,8-11,16-17,20-21H2,3-5H3,(H,45,52)(H,46,47,54)/t28-,30+,38-/m0/s1
InChIKeyFOLHTKWPAPIPPT-MFWXWUNVSA-N
XLogP6.05
TPSA161.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.80
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxy-7-prop-2-enylindazol-1-yl]acetyl]-5-[(hex-5-enoylamino)methyl]-N-[3-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-(5-methylpyrimidin-2-yl)oxy-7-prop-2-enylindazol-1-yl]acetyl]-5-[(hex-5-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 162768772) is (1R,3S,5R)-2-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxy-7-prop-2-enylindazol-1-yl]acetyl]-5-[(hex-5-enoylamino)methyl]-N-[3-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-(5-methylpyrimidin-2-yl)oxy-7-prop-2-enylindazol-1-yl]acetyl]-5-[(hex-5-enoylamino)methyl]-N-[3-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-(5-methylpyrimidin-2-yl)oxy-7-prop-2-enylindazol-1-yl]acetyl]-5-[(hex-5-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is C=CCCCC(=O)NC[C@@]12C[C@@H](C(=O)Nc3nc(C(F)(F)F)ccc3C)N(C(=O)Cn3nc(C(C)=O)c4cc(Oc5ncc(C)cn5)cc(CC=C)c43)[C@@H]1C2.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxy-7-prop-2-enylindazol-1-yl]acetyl]-5-[(hex-5-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is FOLHTKWPAPIPPT-MFWXWUNVSA-N. The full InChI is InChI=1S/C39H41F3N8O5/c1-6-8-9-11-31(52)45-21-38-16-28(36(54)47-35-23(4)12-13-29(46-35)39(40,41)42)50(30(38)17-38)32(53)20-49-34-25(10-7-2)14-26(15-27(34)33(48-49)24(5)51)55-37-43-18-22(3)19-44-37/h6-7,12-15,18-19,28,30H,1-2,8-11,16-17,20-21H2,3-5H3,(H,45,52)(H,46,47,54)/t28-,30+,38-/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxy-7-prop-2-enylindazol-1-yl]acetyl]-5-[(hex-5-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxy-7-prop-2-enylindazol-1-yl]acetyl]-5-[(hex-5-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 758.80 g/mol, XLogP of 6.05, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxy-7-prop-2-enylindazol-1-yl]acetyl]-5-[(hex-5-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 162768772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).