(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[3-methyl-6-(trifluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C30H28F3N7O4 — CID 135317885

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[3-methyl-6-(trifluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(OC(F)(F)F)ccc3C)C[C@@]3(C)C[C@@H]23)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C30H28F3N7O4/c1-15-5-8-24(44-30(31,32)33)36-27(15)37-28(43)22-10-29(4)11-23(29)40(22)25(42)14-39-21-7-6-18(19-12-34-17(3)35-13-19)9-20(21)26(38-39)16(2)41/h5-9,12-13,22-23H,10-11,14H2,1-4H3,(H,36,37,43)/t22-,23+,29-/m0/s1
InChIKeyURBSSZYCJJSUCN-CTWZREHQSA-N
MW607.59 g/mol
LogP4.62
Rot. Bonds7

About (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[3-methyl-6-(trifluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[3-methyl-6-(trifluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 135317885) has the molecular formula C30H28F3N7O4 and a molecular weight of 607.59 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[3-methyl-6-(trifluoromethoxy)-2-pyridinyl]-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]-5-methyl-N-[3-methyl-6-(trifluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID135317885
Molecular FormulaC30H28F3N7O4
Molecular Weight607.59 g/mol
Exact Mass607.22
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[3-methyl-6-(trifluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(OC(F)(F)F)ccc3C)C[C@@]3(C)C[C@@H]23)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C30H28F3N7O4/c1-15-5-8-24(44-30(31,32)33)36-27(15)37-28(43)22-10-29(4)11-23(29)40(22)25(42)14-39-21-7-6-18(19-12-34-17(3)35-13-19)9-20(21)26(38-39)16(2)41/h5-9,12-13,22-23H,10-11,14H2,1-4H3,(H,36,37,43)/t22-,23+,29-/m0/s1
InChIKeyURBSSZYCJJSUCN-CTWZREHQSA-N
XLogP4.62
TPSA132.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.59
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[3-methyl-6-(trifluoromethoxy)-2-pyridinyl]-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]-5-methyl-N-[3-methyl-6-(trifluoromethoxy)-2-pyridinyl]-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]-5-methyl-N-[3-methyl-6-(trifluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 135317885) is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[3-methyl-6-(trifluoromethoxy)-2-pyridinyl]-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]-5-methyl-N-[3-methyl-6-(trifluoromethoxy)-2-pyridinyl]-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]-5-methyl-N-[3-methyl-6-(trifluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(OC(F)(F)F)ccc3C)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]-5-methyl-N-[3-methyl-6-(trifluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is URBSSZYCJJSUCN-CTWZREHQSA-N. The full InChI is InChI=1S/C30H28F3N7O4/c1-15-5-8-24(44-30(31,32)33)36-27(15)37-28(43)22-10-29(4)11-23(29)40(22)25(42)14-39-21-7-6-18(19-12-34-17(3)35-13-19)9-20(21)26(38-39)16(2)41/h5-9,12-13,22-23H,10-11,14H2,1-4H3,(H,36,37,43)/t22-,23+,29-/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[3-methyl-6-(trifluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[3-methyl-6-(trifluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 607.59 g/mol, XLogP of 4.62, 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-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[3-methyl-6-(trifluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 135317885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).