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

C30H26BrF3N6O3 — CID 135318119

IUPAC(1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-[2-[5-(2-methylpyrimidin-5-yl)-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCc1ncc(-c2ccc3c(c2)c(C(=O)C(F)(F)F)cn3CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)cn1
InChIInChI=1S/C30H26BrF3N6O3/c1-15-4-7-24(31)37-27(15)38-28(43)22-9-29(3)10-23(29)40(22)25(41)14-39-13-20(26(42)30(32,33)34)19-8-17(5-6-21(19)39)18-11-35-16(2)36-12-18/h4-8,11-13,22-23H,9-10,14H2,1-3H3,(H,37,38,43)/t22-,23+,29-/m0/s1
InChIKeyCLIYFWXPCJAKPL-CTWZREHQSA-N
MW655.48 g/mol
LogP5.64
Rot. Bonds6

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

(1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-[2-[5-(2-methylpyrimidin-5-yl)-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 135318119) has the molecular formula C30H26BrF3N6O3 and a molecular weight of 655.48 g/mol. Its IUPAC name is (1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-[2-[5-(2-methylpyrimidin-5-yl)-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-[2-[5-(2-methylpyrimidin-5-yl)-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID135318119
Molecular FormulaC30H26BrF3N6O3
Molecular Weight655.48 g/mol
Exact Mass654.12
IUPAC Name(1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-[2-[5-(2-methylpyrimidin-5-yl)-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCc1ncc(-c2ccc3c(c2)c(C(=O)C(F)(F)F)cn3CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)cn1
InChIInChI=1S/C30H26BrF3N6O3/c1-15-4-7-24(31)37-27(15)38-28(43)22-9-29(3)10-23(29)40(22)25(41)14-39-13-20(26(42)30(32,33)34)19-8-17(5-6-21(19)39)18-11-35-16(2)36-12-18/h4-8,11-13,22-23H,9-10,14H2,1-3H3,(H,37,38,43)/t22-,23+,29-/m0/s1
InChIKeyCLIYFWXPCJAKPL-CTWZREHQSA-N
XLogP5.64
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.48
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-[2-[5-(2-methylpyrimidin-5-yl)-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-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)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-[2-[5-(2-methylpyrimidin-5-yl)-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-[2-[5-(2-methylpyrimidin-5-yl)-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 135318119) is (1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-[2-[5-(2-methylpyrimidin-5-yl)-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-[2-[5-(2-methylpyrimidin-5-yl)-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-[2-[5-(2-methylpyrimidin-5-yl)-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is Cc1ncc(-c2ccc3c(c2)c(C(=O)C(F)(F)F)cn3CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)cn1.
What is the InChIKey of (1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-[2-[5-(2-methylpyrimidin-5-yl)-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is CLIYFWXPCJAKPL-CTWZREHQSA-N. The full InChI is InChI=1S/C30H26BrF3N6O3/c1-15-4-7-24(31)37-27(15)38-28(43)22-9-29(3)10-23(29)40(22)25(41)14-39-13-20(26(42)30(32,33)34)19-8-17(5-6-21(19)39)18-11-35-16(2)36-12-18/h4-8,11-13,22-23H,9-10,14H2,1-3H3,(H,37,38,43)/t22-,23+,29-/m0/s1.
What are the key properties of (1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-[2-[5-(2-methylpyrimidin-5-yl)-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-[2-[5-(2-methylpyrimidin-5-yl)-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 655.48 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-[2-[5-(2-methylpyrimidin-5-yl)-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 135318119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).