(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-3-(3-chlorophenyl)-2-fluorobut-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C32H30ClFN6O3 — CID 126642981

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-3-(3-chlorophenyl)-2-fluorobut-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)c2cccc(Cl)c2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C32H30ClFN6O3/c1-17(20-5-4-6-24(33)9-20)26(34)15-37-32(43)29-12-22-11-28(22)40(29)30(42)16-39-27-8-7-21(23-13-35-19(3)36-14-23)10-25(27)31(38-39)18(2)41/h4-10,13-14,22,28-29H,11-12,15-16H2,1-3H3,(H,37,43)/b26-17+/t22-,28-,29+/m1/s1
InChIKeyWAKKEPUJBUOHSC-QKEIRCIHSA-N
MW601.08 g/mol
LogP5.16
Rot. Bonds8

About (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-3-(3-chlorophenyl)-2-fluorobut-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)-3-(3-chlorophenyl)-2-fluorobut-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 126642981) has the molecular formula C32H30ClFN6O3 and a molecular weight of 601.08 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-3-(3-chlorophenyl)-2-fluorobut-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)-3-(3-chlorophenyl)-2-fluorobut-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID126642981
Molecular FormulaC32H30ClFN6O3
Molecular Weight601.08 g/mol
Exact Mass600.21
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-3-(3-chlorophenyl)-2-fluorobut-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)c2cccc(Cl)c2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C32H30ClFN6O3/c1-17(20-5-4-6-24(33)9-20)26(34)15-37-32(43)29-12-22-11-28(22)40(29)30(42)16-39-27-8-7-21(23-13-35-19(3)36-14-23)10-25(27)31(38-39)18(2)41/h4-10,13-14,22,28-29H,11-12,15-16H2,1-3H3,(H,37,43)/b26-17+/t22-,28-,29+/m1/s1
InChIKeyWAKKEPUJBUOHSC-QKEIRCIHSA-N
XLogP5.16
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.08
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-3-(3-chlorophenyl)-2-fluorobut-2-enyl]-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)indazol-1-yl]acetyl]-N-[(E)-3-(3-chlorophenyl)-2-fluorobut-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)-3-(3-chlorophenyl)-2-fluorobut-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 126642981) is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-3-(3-chlorophenyl)-2-fluorobut-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)-3-(3-chlorophenyl)-2-fluorobut-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)-3-(3-chlorophenyl)-2-fluorobut-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)c2cccc(Cl)c2)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)-3-(3-chlorophenyl)-2-fluorobut-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is WAKKEPUJBUOHSC-QKEIRCIHSA-N. The full InChI is InChI=1S/C32H30ClFN6O3/c1-17(20-5-4-6-24(33)9-20)26(34)15-37-32(43)29-12-22-11-28(22)40(29)30(42)16-39-27-8-7-21(23-13-35-19(3)36-14-23)10-25(27)31(38-39)18(2)41/h4-10,13-14,22,28-29H,11-12,15-16H2,1-3H3,(H,37,43)/b26-17+/t22-,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)-3-(3-chlorophenyl)-2-fluorobut-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)-3-(3-chlorophenyl)-2-fluorobut-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 601.08 g/mol, XLogP of 5.16, 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)-3-(3-chlorophenyl)-2-fluorobut-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 126642981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).