(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-bromo-4-fluoro-3-methyl-2-pyridinyl)-3-deuterio-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C31H30BrFN6O3 — CID 176786613

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-bromo-4-fluoro-3-methyl-2-pyridinyl)-3-deuterio-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILES[2H][C@@]1(C(=O)Nc2nc(Br)cc(F)c2C)C[C@@]2(C)C[C@H]2N1C(=O)Cn1cc(C(C)=O)c2cc(-c3cnc(C)nc3)cc(C)c21
InChIInChI=1S/C31H30BrFN6O3/c1-15-6-19(20-11-34-18(4)35-12-20)7-21-22(17(3)40)13-38(28(15)21)14-27(41)39-24(9-31(5)10-25(31)39)30(42)37-29-16(2)23(33)8-26(32)36-29/h6-8,11-13,24-25H,9-10,14H2,1-5H3,(H,36,37,42)/t24-,25+,31-/m0/s1/i24D
InChIKeyKQIIAIUFUMKAPB-ZOLHPPHCSA-N
MW634.53 g/mol
LogP5.54
Rot. Bonds6

About (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-bromo-4-fluoro-3-methyl-2-pyridinyl)-3-deuterio-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-bromo-4-fluoro-3-methyl-2-pyridinyl)-3-deuterio-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 176786613) has the molecular formula C31H30BrFN6O3 and a molecular weight of 634.53 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-bromo-4-fluoro-3-methyl-2-pyridinyl)-3-deuterio-5-methyl-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)indol-1-yl]acetyl]-N-(6-bromo-4-fluoro-3-methyl-2-pyridinyl)-3-deuterio-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID176786613
Molecular FormulaC31H30BrFN6O3
Molecular Weight634.53 g/mol
Exact Mass633.16
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-bromo-4-fluoro-3-methyl-2-pyridinyl)-3-deuterio-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILES[2H][C@@]1(C(=O)Nc2nc(Br)cc(F)c2C)C[C@@]2(C)C[C@H]2N1C(=O)Cn1cc(C(C)=O)c2cc(-c3cnc(C)nc3)cc(C)c21
InChIInChI=1S/C31H30BrFN6O3/c1-15-6-19(20-11-34-18(4)35-12-20)7-21-22(17(3)40)13-38(28(15)21)14-27(41)39-24(9-31(5)10-25(31)39)30(42)37-29-16(2)23(33)8-26(32)36-29/h6-8,11-13,24-25H,9-10,14H2,1-5H3,(H,36,37,42)/t24-,25+,31-/m0/s1/i24D
InChIKeyKQIIAIUFUMKAPB-ZOLHPPHCSA-N
XLogP5.54
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.53
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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)indol-1-yl]acetyl]-N-(6-bromo-4-fluoro-3-methyl-2-pyridinyl)-3-deuterio-5-methyl-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)indol-1-yl]acetyl]-N-(6-bromo-4-fluoro-3-methyl-2-pyridinyl)-3-deuterio-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 176786613) is (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-bromo-4-fluoro-3-methyl-2-pyridinyl)-3-deuterio-5-methyl-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)indol-1-yl]acetyl]-N-(6-bromo-4-fluoro-3-methyl-2-pyridinyl)-3-deuterio-5-methyl-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)indol-1-yl]acetyl]-N-(6-bromo-4-fluoro-3-methyl-2-pyridinyl)-3-deuterio-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is [2H][C@@]1(C(=O)Nc2nc(Br)cc(F)c2C)C[C@@]2(C)C[C@H]2N1C(=O)Cn1cc(C(C)=O)c2cc(-c3cnc(C)nc3)cc(C)c21.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-bromo-4-fluoro-3-methyl-2-pyridinyl)-3-deuterio-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is KQIIAIUFUMKAPB-ZOLHPPHCSA-N. The full InChI is InChI=1S/C31H30BrFN6O3/c1-15-6-19(20-11-34-18(4)35-12-20)7-21-22(17(3)40)13-38(28(15)21)14-27(41)39-24(9-31(5)10-25(31)39)30(42)37-29-16(2)23(33)8-26(32)36-29/h6-8,11-13,24-25H,9-10,14H2,1-5H3,(H,36,37,42)/t24-,25+,31-/m0/s1/i24D.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-bromo-4-fluoro-3-methyl-2-pyridinyl)-3-deuterio-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-bromo-4-fluoro-3-methyl-2-pyridinyl)-3-deuterio-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 634.53 g/mol, XLogP of 5.54, 6 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-7-methyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-bromo-4-fluoro-3-methyl-2-pyridinyl)-3-deuterio-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 176786613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).