(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C29H29F3N8O3 — CID 135317582

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3ccn(CC(F)(F)F)n3)C[C@@]3(C)C[C@@H]23)c2c(C)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C29H29F3N8O3/c1-15-7-18(19-11-33-17(3)34-12-19)8-20-25(16(2)41)37-39(26(15)20)13-24(42)40-21(9-28(4)10-22(28)40)27(43)35-23-5-6-38(36-23)14-29(30,31)32/h5-8,11-12,21-22H,9-10,13-14H2,1-4H3,(H,35,36,43)/t21-,22+,28-/m0/s1
InChIKeyZZWKUQUCFFEFFY-TYPXCFOJSA-N
MW594.60 g/mol
LogP4.09
Rot. Bonds7

About (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 135317582) has the molecular formula C29H29F3N8O3 and a molecular weight of 594.60 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID135317582
Molecular FormulaC29H29F3N8O3
Molecular Weight594.60 g/mol
Exact Mass594.23
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3ccn(CC(F)(F)F)n3)C[C@@]3(C)C[C@@H]23)c2c(C)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C29H29F3N8O3/c1-15-7-18(19-11-33-17(3)34-12-19)8-20-25(16(2)41)37-39(26(15)20)13-24(42)40-21(9-28(4)10-22(28)40)27(43)35-23-5-6-38(36-23)14-29(30,31)32/h5-8,11-12,21-22H,9-10,13-14H2,1-4H3,(H,35,36,43)/t21-,22+,28-/m0/s1
InChIKeyZZWKUQUCFFEFFY-TYPXCFOJSA-N
XLogP4.09
TPSA127.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.60
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-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-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 135317582) is (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3ccn(CC(F)(F)F)n3)C[C@@]3(C)C[C@@H]23)c2c(C)cc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is ZZWKUQUCFFEFFY-TYPXCFOJSA-N. The full InChI is InChI=1S/C29H29F3N8O3/c1-15-7-18(19-11-33-17(3)34-12-19)8-20-25(16(2)41)37-39(26(15)20)13-24(42)40-21(9-28(4)10-22(28)40)27(43)35-23-5-6-38(36-23)14-29(30,31)32/h5-8,11-12,21-22H,9-10,13-14H2,1-4H3,(H,35,36,43)/t21-,22+,28-/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 594.60 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 135317582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).