(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-2-fluoro-3-phenylbut-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C33H33FN6O3 — CID 135318198

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-2-fluoro-3-phenylbut-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NC/C(F)=C(/C)c2ccccc2)c2c(C)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C33H33FN6O3/c1-18-10-23(25-14-35-21(4)36-15-25)11-26-31(20(3)41)38-39(32(18)26)17-30(42)40-28-12-24(28)13-29(40)33(43)37-16-27(34)19(2)22-8-6-5-7-9-22/h5-11,14-15,24,28-29H,12-13,16-17H2,1-4H3,(H,37,43)/b27-19+/t24-,28-,29+/m1/s1
InChIKeyVFNWOOOIORWCFF-ZVQKZOLPSA-N
MW580.66 g/mol
LogP4.82
Rot. Bonds8

About (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-2-fluoro-3-phenylbut-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-2-fluoro-3-phenylbut-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 135318198) has the molecular formula C33H33FN6O3 and a molecular weight of 580.66 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-2-fluoro-3-phenylbut-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-2-fluoro-3-phenylbut-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID135318198
Molecular FormulaC33H33FN6O3
Molecular Weight580.66 g/mol
Exact Mass580.26
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-2-fluoro-3-phenylbut-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NC/C(F)=C(/C)c2ccccc2)c2c(C)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C33H33FN6O3/c1-18-10-23(25-14-35-21(4)36-15-25)11-26-31(20(3)41)38-39(32(18)26)17-30(42)40-28-12-24(28)13-29(40)33(43)37-16-27(34)19(2)22-8-6-5-7-9-22/h5-11,14-15,24,28-29H,12-13,16-17H2,1-4H3,(H,37,43)/b27-19+/t24-,28-,29+/m1/s1
InChIKeyVFNWOOOIORWCFF-ZVQKZOLPSA-N
XLogP4.82
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.66
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-2-fluoro-3-phenylbut-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-2-fluoro-3-phenylbut-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 135318198) is (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-2-fluoro-3-phenylbut-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-2-fluoro-3-phenylbut-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-2-fluoro-3-phenylbut-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NC/C(F)=C(/C)c2ccccc2)c2c(C)cc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-2-fluoro-3-phenylbut-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is VFNWOOOIORWCFF-ZVQKZOLPSA-N. The full InChI is InChI=1S/C33H33FN6O3/c1-18-10-23(25-14-35-21(4)36-15-25)11-26-31(20(3)41)38-39(32(18)26)17-30(42)40-28-12-24(28)13-29(40)33(43)37-16-27(34)19(2)22-8-6-5-7-9-22/h5-11,14-15,24,28-29H,12-13,16-17H2,1-4H3,(H,37,43)/b27-19+/t24-,28-,29+/m1/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-2-fluoro-3-phenylbut-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-2-fluoro-3-phenylbut-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 580.66 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-2-fluoro-3-phenylbut-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 135318198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).