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

C32H35BrN8O4 — CID 135318286

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCOCc1ccc(Br)nc1NC(=O)[C@@H]1C[C@@]2(CN(C)C)C[C@H]2N1C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(C)nc3)ccc21
InChIInChI=1S/C32H35BrN8O4/c1-18(42)29-23-10-20(22-13-34-19(2)35-14-22)6-8-24(23)40(38-29)15-28(43)41-25(11-32(12-26(32)41)17-39(3)4)31(44)37-30-21(16-45-5)7-9-27(33)36-30/h6-10,13-14,25-26H,11-12,15-17H2,1-5H3,(H,36,37,44)/t25-,26+,32-/m0/s1
InChIKeyRPYOXMXZYXZZAA-BKQYKDOASA-N
MW675.59 g/mol
LogP3.87
Rot. Bonds10

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

(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 135318286) has the molecular formula C32H35BrN8O4 and a molecular weight of 675.59 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-5-[(dimethylamino)methyl]-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]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID135318286
Molecular FormulaC32H35BrN8O4
Molecular Weight675.59 g/mol
Exact Mass674.20
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCOCc1ccc(Br)nc1NC(=O)[C@@H]1C[C@@]2(CN(C)C)C[C@H]2N1C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(C)nc3)ccc21
InChIInChI=1S/C32H35BrN8O4/c1-18(42)29-23-10-20(22-13-34-19(2)35-14-22)6-8-24(23)40(38-29)15-28(43)41-25(11-32(12-26(32)41)17-39(3)4)31(44)37-30-21(16-45-5)7-9-27(33)36-30/h6-10,13-14,25-26H,11-12,15-17H2,1-5H3,(H,36,37,44)/t25-,26+,32-/m0/s1
InChIKeyRPYOXMXZYXZZAA-BKQYKDOASA-N
XLogP3.87
TPSA135.44 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.59
LogP ≤ 53.87
H-Bond Donors ≤ 51
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)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-5-[(dimethylamino)methyl]-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]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 135318286) is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-5-[(dimethylamino)methyl]-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]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-5-[(dimethylamino)methyl]-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]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is COCc1ccc(Br)nc1NC(=O)[C@@H]1C[C@@]2(CN(C)C)C[C@H]2N1C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(C)nc3)ccc21.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is RPYOXMXZYXZZAA-BKQYKDOASA-N. The full InChI is InChI=1S/C32H35BrN8O4/c1-18(42)29-23-10-20(22-13-34-19(2)35-14-22)6-8-24(23)40(38-29)15-28(43)41-25(11-32(12-26(32)41)17-39(3)4)31(44)37-30-21(16-45-5)7-9-27(33)36-30/h6-10,13-14,25-26H,11-12,15-17H2,1-5H3,(H,36,37,44)/t25-,26+,32-/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 675.59 g/mol, XLogP of 3.87, 10 rotatable bonds, 1 hydrogen bond donors, and 10 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]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 135318286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).