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

C32H31FN6O3 — CID 126643194

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-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)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C32H31FN6O3/c1-18(21-7-5-4-6-8-21)26(33)16-36-32(42)29-13-23-12-28(23)39(29)30(41)17-38-27-10-9-22(24-14-34-20(3)35-15-24)11-25(27)31(37-38)19(2)40/h4-11,14-15,23,28-29H,12-13,16-17H2,1-3H3,(H,36,42)/b26-18+/t23-,28-,29+/m1/s1
InChIKeyHUDOLRITSCMJGH-TVWZIDNLSA-N
MW566.64 g/mol
LogP4.51
Rot. Bonds8

About (1R,3S,5R)-2-[2-[3-acetyl-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-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 126643194) has the molecular formula C32H31FN6O3 and a molecular weight of 566.64 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-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-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 CID126643194
Molecular FormulaC32H31FN6O3
Molecular Weight566.64 g/mol
Exact Mass566.24
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-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)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C32H31FN6O3/c1-18(21-7-5-4-6-8-21)26(33)16-36-32(42)29-13-23-12-28(23)39(29)30(41)17-38-27-10-9-22(24-14-34-20(3)35-15-24)11-25(27)31(37-38)19(2)40/h4-11,14-15,23,28-29H,12-13,16-17H2,1-3H3,(H,36,42)/b26-18+/t23-,28-,29+/m1/s1
InChIKeyHUDOLRITSCMJGH-TVWZIDNLSA-N
XLogP4.51
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.64
LogP ≤ 54.51
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-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-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 126643194) is (1R,3S,5R)-2-[2-[3-acetyl-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-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-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)c2ccc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-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 HUDOLRITSCMJGH-TVWZIDNLSA-N. The full InChI is InChI=1S/C32H31FN6O3/c1-18(21-7-5-4-6-8-21)26(33)16-36-32(42)29-13-23-12-28(23)39(29)30(41)17-38-27-10-9-22(24-14-34-20(3)35-15-24)11-25(27)31(37-38)19(2)40/h4-11,14-15,23,28-29H,12-13,16-17H2,1-3H3,(H,36,42)/b26-18+/t23-,28-,29+/m1/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-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-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 566.64 g/mol, XLogP of 4.51, 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-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 126643194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).