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

C29H31FN6O3 — CID 126643132

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-3-cyclopropyl-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)C2CC2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C29H31FN6O3/c1-15(18-4-5-18)23(30)13-33-29(39)26-10-20-9-25(20)36(26)27(38)14-35-24-7-6-19(21-11-31-17(3)32-12-21)8-22(24)28(34-35)16(2)37/h6-8,11-12,18,20,25-26H,4-5,9-10,13-14H2,1-3H3,(H,33,39)/b23-15+/t20-,25-,26+/m1/s1
InChIKeyMOUHZIOUKZLJIM-FKAWNMKLSA-N
MW530.60 g/mol
LogP3.76
Rot. Bonds8

About (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-3-cyclopropyl-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-cyclopropyl-2-fluorobut-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 126643132) has the molecular formula C29H31FN6O3 and a molecular weight of 530.60 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-cyclopropyl-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-cyclopropyl-2-fluorobut-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID126643132
Molecular FormulaC29H31FN6O3
Molecular Weight530.60 g/mol
Exact Mass530.24
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-3-cyclopropyl-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)C2CC2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C29H31FN6O3/c1-15(18-4-5-18)23(30)13-33-29(39)26-10-20-9-25(20)36(26)27(38)14-35-24-7-6-19(21-11-31-17(3)32-12-21)8-22(24)28(34-35)16(2)37/h6-8,11-12,18,20,25-26H,4-5,9-10,13-14H2,1-3H3,(H,33,39)/b23-15+/t20-,25-,26+/m1/s1
InChIKeyMOUHZIOUKZLJIM-FKAWNMKLSA-N
XLogP3.76
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.60
LogP ≤ 53.76
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-cyclopropyl-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-cyclopropyl-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-cyclopropyl-2-fluorobut-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 126643132) is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-3-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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)C2CC2)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-cyclopropyl-2-fluorobut-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is MOUHZIOUKZLJIM-FKAWNMKLSA-N. The full InChI is InChI=1S/C29H31FN6O3/c1-15(18-4-5-18)23(30)13-33-29(39)26-10-20-9-25(20)36(26)27(38)14-35-24-7-6-19(21-11-31-17(3)32-12-21)8-22(24)28(34-35)16(2)37/h6-8,11-12,18,20,25-26H,4-5,9-10,13-14H2,1-3H3,(H,33,39)/b23-15+/t20-,25-,26+/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-cyclopropyl-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-cyclopropyl-2-fluorobut-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 530.60 g/mol, XLogP of 3.76, 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-cyclopropyl-2-fluorobut-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 126643132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).