(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C28H30F3N7O3 — CID 126643098

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NC2CCN(CC(F)(F)F)C2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C28H30F3N7O3/c1-15(39)26-21-7-17(19-10-32-16(2)33-11-19)3-4-22(21)37(35-26)13-25(40)38-23-8-18(23)9-24(38)27(41)34-20-5-6-36(12-20)14-28(29,30)31/h3-4,7,10-11,18,20,23-24H,5-6,8-9,12-14H2,1-2H3,(H,34,41)/t18-,20?,23-,24+/m1/s1
InChIKeyWUILUUWBESDBEL-DVTLIPQCSA-N
MW569.59 g/mol
LogP2.75
Rot. Bonds7

About (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-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-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 126643098) has the molecular formula C28H30F3N7O3 and a molecular weight of 569.59 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-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-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID126643098
Molecular FormulaC28H30F3N7O3
Molecular Weight569.59 g/mol
Exact Mass569.24
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NC2CCN(CC(F)(F)F)C2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C28H30F3N7O3/c1-15(39)26-21-7-17(19-10-32-16(2)33-11-19)3-4-22(21)37(35-26)13-25(40)38-23-8-18(23)9-24(38)27(41)34-20-5-6-36(12-20)14-28(29,30)31/h3-4,7,10-11,18,20,23-24H,5-6,8-9,12-14H2,1-2H3,(H,34,41)/t18-,20?,23-,24+/m1/s1
InChIKeyWUILUUWBESDBEL-DVTLIPQCSA-N
XLogP2.75
TPSA113.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.59
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-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-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-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-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 126643098) is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-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-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-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-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-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)NC2CCN(CC(F)(F)F)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-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is WUILUUWBESDBEL-DVTLIPQCSA-N. The full InChI is InChI=1S/C28H30F3N7O3/c1-15(39)26-21-7-17(19-10-32-16(2)33-11-19)3-4-22(21)37(35-26)13-25(40)38-23-8-18(23)9-24(38)27(41)34-20-5-6-36(12-20)14-28(29,30)31/h3-4,7,10-11,18,20,23-24H,5-6,8-9,12-14H2,1-2H3,(H,34,41)/t18-,20?,23-,24+/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-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-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-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 569.59 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 126643098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).