1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-methoxy-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide

C29H29BrN8O4 — CID 146404748

IUPAC1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-methoxy-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide
SMILESCONC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C29H29BrN8O4/c1-15-5-8-23(30)33-26(15)34-27(40)21-10-29(3)11-22(29)38(21)24(39)14-37-20-7-6-17(18-12-31-16(2)32-13-18)9-19(20)25(35-37)28(41)36-42-4/h5-9,12-13,21-22H,10-11,14H2,1-4H3,(H,36,41)(H,33,34,40)/t21-,22+,29-/m0/s1
InChIKeyFLYOAETUTZCUCF-KERYWQKISA-N
MW633.51 g/mol
LogP3.58
Rot. Bonds7

About 1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-methoxy-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide

1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-methoxy-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide (PubChem CID 146404748) has the molecular formula C29H29BrN8O4 and a molecular weight of 633.51 g/mol. Its IUPAC name is 1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-methoxy-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-methoxy-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide
PubChem CID146404748
Molecular FormulaC29H29BrN8O4
Molecular Weight633.51 g/mol
Exact Mass632.15
IUPAC Name1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-methoxy-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide
SMILESCONC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C29H29BrN8O4/c1-15-5-8-23(30)33-26(15)34-27(40)21-10-29(3)11-22(29)38(21)24(39)14-37-20-7-6-17(18-12-31-16(2)32-13-18)9-19(20)25(35-37)28(41)36-42-4/h5-9,12-13,21-22H,10-11,14H2,1-4H3,(H,36,41)(H,33,34,40)/t21-,22+,29-/m0/s1
InChIKeyFLYOAETUTZCUCF-KERYWQKISA-N
XLogP3.58
TPSA144.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.51
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-methoxy-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide?
The IUPAC name of 1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-methoxy-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide (CID 146404748) is 1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-methoxy-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-methoxy-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-methoxy-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide is CONC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2ccc(-c3cnc(C)nc3)cc12.
What is the InChIKey of 1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-methoxy-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide?
The InChIKey is FLYOAETUTZCUCF-KERYWQKISA-N. The full InChI is InChI=1S/C29H29BrN8O4/c1-15-5-8-23(30)33-26(15)34-27(40)21-10-29(3)11-22(29)38(21)24(39)14-37-20-7-6-17(18-12-31-16(2)32-13-18)9-19(20)25(35-37)28(41)36-42-4/h5-9,12-13,21-22H,10-11,14H2,1-4H3,(H,36,41)(H,33,34,40)/t21-,22+,29-/m0/s1.
What are the key properties of 1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-methoxy-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide?
1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-methoxy-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide has a molecular weight of 633.51 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-methoxy-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide is sourced from PubChem (CID 146404748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).