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

C32H33BrN8O5 — CID 135318156

IUPAC(1R,3S,5R)-5-(acetamidomethyl)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCOCc1ccc(Br)nc1NC(=O)[C@@H]1C[C@@]2(CNC(C)=O)C[C@H]2N1C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(C)nc3)ccc21
InChIInChI=1S/C32H33BrN8O5/c1-17(42)29-23-9-20(22-12-34-18(2)35-13-22)5-7-24(23)40(39-29)14-28(44)41-25(10-32(11-26(32)41)16-36-19(3)43)31(45)38-30-21(15-46-4)6-8-27(33)37-30/h5-9,12-13,25-26H,10-11,14-16H2,1-4H3,(H,36,43)(H,37,38,45)/t25-,26+,32-/m0/s1
InChIKeyXBCRFJKJCNGDQL-BKQYKDOASA-N
MW689.57 g/mol
LogP3.44
Rot. Bonds10

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

(1R,3S,5R)-5-(acetamidomethyl)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 135318156) has the molecular formula C32H33BrN8O5 and a molecular weight of 689.57 g/mol. Its IUPAC name is (1R,3S,5R)-5-(acetamidomethyl)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-5-(acetamidomethyl)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID135318156
Molecular FormulaC32H33BrN8O5
Molecular Weight689.57 g/mol
Exact Mass688.18
IUPAC Name(1R,3S,5R)-5-(acetamidomethyl)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCOCc1ccc(Br)nc1NC(=O)[C@@H]1C[C@@]2(CNC(C)=O)C[C@H]2N1C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(C)nc3)ccc21
InChIInChI=1S/C32H33BrN8O5/c1-17(42)29-23-9-20(22-12-34-18(2)35-13-22)5-7-24(23)40(39-29)14-28(44)41-25(10-32(11-26(32)41)16-36-19(3)43)31(45)38-30-21(15-46-4)6-8-27(33)37-30/h5-9,12-13,25-26H,10-11,14-16H2,1-4H3,(H,36,43)(H,37,38,45)/t25-,26+,32-/m0/s1
InChIKeyXBCRFJKJCNGDQL-BKQYKDOASA-N
XLogP3.44
TPSA161.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500689.57
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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)-5-(acetamidomethyl)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-5-(acetamidomethyl)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 135318156) is (1R,3S,5R)-5-(acetamidomethyl)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-5-(acetamidomethyl)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-5-(acetamidomethyl)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is COCc1ccc(Br)nc1NC(=O)[C@@H]1C[C@@]2(CNC(C)=O)C[C@H]2N1C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(C)nc3)ccc21.
What is the InChIKey of (1R,3S,5R)-5-(acetamidomethyl)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is XBCRFJKJCNGDQL-BKQYKDOASA-N. The full InChI is InChI=1S/C32H33BrN8O5/c1-17(42)29-23-9-20(22-12-34-18(2)35-13-22)5-7-24(23)40(39-29)14-28(44)41-25(10-32(11-26(32)41)16-36-19(3)43)31(45)38-30-21(15-46-4)6-8-27(33)37-30/h5-9,12-13,25-26H,10-11,14-16H2,1-4H3,(H,36,43)(H,37,38,45)/t25-,26+,32-/m0/s1.
What are the key properties of (1R,3S,5R)-5-(acetamidomethyl)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-5-(acetamidomethyl)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 689.57 g/mol, XLogP of 3.44, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-5-(acetamidomethyl)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 135318156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).