(1R,3S,5R)-2-[2-(3-acetyl-5-methyl-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

C35H39F3N6O4 — CID 162768707

IUPAC(1R,3S,5R)-2-[2-(3-acetyl-5-methyl-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(C)cc(CC=C)c43)[C@@H]1C2
InChIInChI=1S/C35H39F3N6O4/c1-6-8-9-11-28(46)39-19-34-16-25(33(48)41-32-21(4)12-13-26(40-32)35(36,37)38)44(27(34)17-34)29(47)18-43-31-23(10-7-2)14-20(3)15-24(31)30(42-43)22(5)45/h6-7,12-15,25,27H,1-2,8-11,16-19H2,3-5H3,(H,39,46)(H,40,41,48)/t25-,27+,34-/m0/s1
InChIKeyAUQHAEHVFFYJNW-CDLSOSGVSA-N
MW664.73 g/mol
LogP5.47
Rot. Bonds13

About (1R,3S,5R)-2-[2-(3-acetyl-5-methyl-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-methyl-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 162768707) has the molecular formula C35H39F3N6O4 and a molecular weight of 664.73 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-(3-acetyl-5-methyl-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-methyl-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 CID162768707
Molecular FormulaC35H39F3N6O4
Molecular Weight664.73 g/mol
Exact Mass664.30
IUPAC Name(1R,3S,5R)-2-[2-(3-acetyl-5-methyl-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(C)cc(CC=C)c43)[C@@H]1C2
InChIInChI=1S/C35H39F3N6O4/c1-6-8-9-11-28(46)39-19-34-16-25(33(48)41-32-21(4)12-13-26(40-32)35(36,37)38)44(27(34)17-34)29(47)18-43-31-23(10-7-2)14-20(3)15-24(31)30(42-43)22(5)45/h6-7,12-15,25,27H,1-2,8-11,16-19H2,3-5H3,(H,39,46)(H,40,41,48)/t25-,27+,34-/m0/s1
InChIKeyAUQHAEHVFFYJNW-CDLSOSGVSA-N
XLogP5.47
TPSA126.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.73
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-methyl-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-methyl-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 162768707) is (1R,3S,5R)-2-[2-(3-acetyl-5-methyl-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-methyl-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-methyl-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(C)cc(CC=C)c43)[C@@H]1C2.
What is the InChIKey of (1R,3S,5R)-2-[2-(3-acetyl-5-methyl-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 AUQHAEHVFFYJNW-CDLSOSGVSA-N. The full InChI is InChI=1S/C35H39F3N6O4/c1-6-8-9-11-28(46)39-19-34-16-25(33(48)41-32-21(4)12-13-26(40-32)35(36,37)38)44(27(34)17-34)29(47)18-43-31-23(10-7-2)14-20(3)15-24(31)30(42-43)22(5)45/h6-7,12-15,25,27H,1-2,8-11,16-19H2,3-5H3,(H,39,46)(H,40,41,48)/t25-,27+,34-/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-(3-acetyl-5-methyl-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-methyl-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 664.73 g/mol, XLogP of 5.47, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-(3-acetyl-5-methyl-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 162768707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).