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

C28H31FN6O3 — CID 126643177

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(2-fluoro-3-methylbut-2-enyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)NCC(F)=C(C)C)C[C@@]3(C)C[C@@H]23)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C28H31FN6O3/c1-15(2)21(29)13-32-27(38)23-9-28(5)10-24(28)35(23)25(37)14-34-22-7-6-18(19-11-30-17(4)31-12-19)8-20(22)26(33-34)16(3)36/h6-8,11-12,23-24H,9-10,13-14H2,1-5H3,(H,32,38)/t23-,24+,28-/m0/s1
InChIKeySFPALFHRFGNQMX-JPYHZWLXSA-N
MW518.59 g/mol
LogP3.76
Rot. Bonds7

About (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(2-fluoro-3-methylbut-2-enyl)-5-methyl-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-(2-fluoro-3-methylbut-2-enyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 126643177) has the molecular formula C28H31FN6O3 and a molecular weight of 518.59 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(2-fluoro-3-methylbut-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)indazol-1-yl]acetyl]-N-(2-fluoro-3-methylbut-2-enyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID126643177
Molecular FormulaC28H31FN6O3
Molecular Weight518.59 g/mol
Exact Mass518.24
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(2-fluoro-3-methylbut-2-enyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)NCC(F)=C(C)C)C[C@@]3(C)C[C@@H]23)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C28H31FN6O3/c1-15(2)21(29)13-32-27(38)23-9-28(5)10-24(28)35(23)25(37)14-34-22-7-6-18(19-11-30-17(4)31-12-19)8-20(22)26(33-34)16(3)36/h6-8,11-12,23-24H,9-10,13-14H2,1-5H3,(H,32,38)/t23-,24+,28-/m0/s1
InChIKeySFPALFHRFGNQMX-JPYHZWLXSA-N
XLogP3.76
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
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-(2-fluoro-3-methylbut-2-enyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(2-fluoro-3-methylbut-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)indazol-1-yl]acetyl]-N-(2-fluoro-3-methylbut-2-enyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 126643177) is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(2-fluoro-3-methylbut-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)indazol-1-yl]acetyl]-N-(2-fluoro-3-methylbut-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)indazol-1-yl]acetyl]-N-(2-fluoro-3-methylbut-2-enyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)NCC(F)=C(C)C)C[C@@]3(C)C[C@@H]23)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-(2-fluoro-3-methylbut-2-enyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is SFPALFHRFGNQMX-JPYHZWLXSA-N. The full InChI is InChI=1S/C28H31FN6O3/c1-15(2)21(29)13-32-27(38)23-9-28(5)10-24(28)35(23)25(37)14-34-22-7-6-18(19-11-30-17(4)31-12-19)8-20(22)26(33-34)16(3)36/h6-8,11-12,23-24H,9-10,13-14H2,1-5H3,(H,32,38)/t23-,24+,28-/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(2-fluoro-3-methylbut-2-enyl)-5-methyl-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-(2-fluoro-3-methylbut-2-enyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 518.59 g/mol, XLogP of 3.76, 7 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-(2-fluoro-3-methylbut-2-enyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 126643177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).