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

C33H33FN6O3 — CID 162533564

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrrolo[2,3-c]pyridin-1-yl]acetyl]-N-[(E)-2-fluoro-3-phenylbut-2-enyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2[C@H](C(=O)NC/C(F)=C(/C)c3ccccc3)C[C@@]3(C)C[C@@H]23)c2cnc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C33H33FN6O3/c1-19(22-8-6-5-7-9-22)26(34)15-38-32(43)28-11-33(4)12-30(33)40(28)31(42)18-39-17-25(20(2)41)24-10-27(37-16-29(24)39)23-13-35-21(3)36-14-23/h5-10,13-14,16-17,28,30H,11-12,15,18H2,1-4H3,(H,38,43)/b26-19+/t28-,30+,33-/m0/s1
InChIKeyILUOPJMMOPYUBK-NIBXVTHJSA-N
MW580.66 g/mol
LogP4.90
Rot. Bonds8

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

(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrrolo[2,3-c]pyridin-1-yl]acetyl]-N-[(E)-2-fluoro-3-phenylbut-2-enyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 162533564) 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-5-(2-methylpyrimidin-5-yl)pyrrolo[2,3-c]pyridin-1-yl]acetyl]-N-[(E)-2-fluoro-3-phenylbut-2-enyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrrolo[2,3-c]pyridin-1-yl]acetyl]-N-[(E)-2-fluoro-3-phenylbut-2-enyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID162533564
Molecular FormulaC33H33FN6O3
Molecular Weight580.66 g/mol
Exact Mass580.26
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrrolo[2,3-c]pyridin-1-yl]acetyl]-N-[(E)-2-fluoro-3-phenylbut-2-enyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2[C@H](C(=O)NC/C(F)=C(/C)c3ccccc3)C[C@@]3(C)C[C@@H]23)c2cnc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C33H33FN6O3/c1-19(22-8-6-5-7-9-22)26(34)15-38-32(43)28-11-33(4)12-30(33)40(28)31(42)18-39-17-25(20(2)41)24-10-27(37-16-29(24)39)23-13-35-21(3)36-14-23/h5-10,13-14,16-17,28,30H,11-12,15,18H2,1-4H3,(H,38,43)/b26-19+/t28-,30+,33-/m0/s1
InChIKeyILUOPJMMOPYUBK-NIBXVTHJSA-N
XLogP4.90
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 ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrrolo[2,3-c]pyridin-1-yl]acetyl]-N-[(E)-2-fluoro-3-phenylbut-2-enyl]-5-methyl-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-(2-methylpyrimidin-5-yl)pyrrolo[2,3-c]pyridin-1-yl]acetyl]-N-[(E)-2-fluoro-3-phenylbut-2-enyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrrolo[2,3-c]pyridin-1-yl]acetyl]-N-[(E)-2-fluoro-3-phenylbut-2-enyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 162533564) is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrrolo[2,3-c]pyridin-1-yl]acetyl]-N-[(E)-2-fluoro-3-phenylbut-2-enyl]-5-methyl-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)pyrrolo[2,3-c]pyridin-1-yl]acetyl]-N-[(E)-2-fluoro-3-phenylbut-2-enyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrrolo[2,3-c]pyridin-1-yl]acetyl]-N-[(E)-2-fluoro-3-phenylbut-2-enyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1cn(CC(=O)N2[C@H](C(=O)NC/C(F)=C(/C)c3ccccc3)C[C@@]3(C)C[C@@H]23)c2cnc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrrolo[2,3-c]pyridin-1-yl]acetyl]-N-[(E)-2-fluoro-3-phenylbut-2-enyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is ILUOPJMMOPYUBK-NIBXVTHJSA-N. The full InChI is InChI=1S/C33H33FN6O3/c1-19(22-8-6-5-7-9-22)26(34)15-38-32(43)28-11-33(4)12-30(33)40(28)31(42)18-39-17-25(20(2)41)24-10-27(37-16-29(24)39)23-13-35-21(3)36-14-23/h5-10,13-14,16-17,28,30H,11-12,15,18H2,1-4H3,(H,38,43)/b26-19+/t28-,30+,33-/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrrolo[2,3-c]pyridin-1-yl]acetyl]-N-[(E)-2-fluoro-3-phenylbut-2-enyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrrolo[2,3-c]pyridin-1-yl]acetyl]-N-[(E)-2-fluoro-3-phenylbut-2-enyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 580.66 g/mol, XLogP of 4.90, 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)pyrrolo[2,3-c]pyridin-1-yl]acetyl]-N-[(E)-2-fluoro-3-phenylbut-2-enyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 162533564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).