1-[2-[(1R,3S,5R)-3-[2-[amino-(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-2-azabicyclo[3.2.0]heptan-2-yl]-2-oxoethyl]-5-methylindazole-3-carboxamide

C24H26BrN7O3 — CID 138626866

IUPAC1-[2-[(1R,3S,5R)-3-[2-[amino-(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-2-azabicyclo[3.2.0]heptan-2-yl]-2-oxoethyl]-5-methylindazole-3-carboxamide
SMILESCc1ccc2c(c1)c(C(N)=O)nn2CC(=O)N1[C@H](CC(=O)N(N)c2cccc(Br)n2)C[C@H]2CC[C@H]21
InChIInChI=1S/C24H26BrN7O3/c1-13-5-7-18-16(9-13)23(24(26)35)29-30(18)12-22(34)31-15(10-14-6-8-17(14)31)11-21(33)32(27)20-4-2-3-19(25)28-20/h2-5,7,9,14-15,17H,6,8,10-12,27H2,1H3,(H2,26,35)/t14-,15+,17-/m1/s1
InChIKeyUZUCUBDDYLBFPM-HLLBOEOZSA-N
MW540.42 g/mol
LogP2.28
Rot. Bonds6

About 1-[2-[(1R,3S,5R)-3-[2-[amino-(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-2-azabicyclo[3.2.0]heptan-2-yl]-2-oxoethyl]-5-methylindazole-3-carboxamide

1-[2-[(1R,3S,5R)-3-[2-[amino-(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-2-azabicyclo[3.2.0]heptan-2-yl]-2-oxoethyl]-5-methylindazole-3-carboxamide (PubChem CID 138626866) has the molecular formula C24H26BrN7O3 and a molecular weight of 540.42 g/mol. Its IUPAC name is 1-[2-[(1R,3S,5R)-3-[2-[amino-(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-2-azabicyclo[3.2.0]heptan-2-yl]-2-oxoethyl]-5-methylindazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(1R,3S,5R)-3-[2-[amino-(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-2-azabicyclo[3.2.0]heptan-2-yl]-2-oxoethyl]-5-methylindazole-3-carboxamide
PubChem CID138626866
Molecular FormulaC24H26BrN7O3
Molecular Weight540.42 g/mol
Exact Mass539.13
IUPAC Name1-[2-[(1R,3S,5R)-3-[2-[amino-(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-2-azabicyclo[3.2.0]heptan-2-yl]-2-oxoethyl]-5-methylindazole-3-carboxamide
SMILESCc1ccc2c(c1)c(C(N)=O)nn2CC(=O)N1[C@H](CC(=O)N(N)c2cccc(Br)n2)C[C@H]2CC[C@H]21
InChIInChI=1S/C24H26BrN7O3/c1-13-5-7-18-16(9-13)23(24(26)35)29-30(18)12-22(34)31-15(10-14-6-8-17(14)31)11-21(33)32(27)20-4-2-3-19(25)28-20/h2-5,7,9,14-15,17H,6,8,10-12,27H2,1H3,(H2,26,35)/t14-,15+,17-/m1/s1
InChIKeyUZUCUBDDYLBFPM-HLLBOEOZSA-N
XLogP2.28
TPSA140.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.42
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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-[2-[amino-(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-2-azabicyclo[3.2.0]heptan-2-yl]-2-oxoethyl]-5-methylindazole-3-carboxamide?
The IUPAC name of 1-[2-[(1R,3S,5R)-3-[2-[amino-(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-2-azabicyclo[3.2.0]heptan-2-yl]-2-oxoethyl]-5-methylindazole-3-carboxamide (CID 138626866) is 1-[2-[(1R,3S,5R)-3-[2-[amino-(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-2-azabicyclo[3.2.0]heptan-2-yl]-2-oxoethyl]-5-methylindazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(1R,3S,5R)-3-[2-[amino-(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-2-azabicyclo[3.2.0]heptan-2-yl]-2-oxoethyl]-5-methylindazole-3-carboxamide?
The canonical SMILES for 1-[2-[(1R,3S,5R)-3-[2-[amino-(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-2-azabicyclo[3.2.0]heptan-2-yl]-2-oxoethyl]-5-methylindazole-3-carboxamide is Cc1ccc2c(c1)c(C(N)=O)nn2CC(=O)N1[C@H](CC(=O)N(N)c2cccc(Br)n2)C[C@H]2CC[C@H]21.
What is the InChIKey of 1-[2-[(1R,3S,5R)-3-[2-[amino-(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-2-azabicyclo[3.2.0]heptan-2-yl]-2-oxoethyl]-5-methylindazole-3-carboxamide?
The InChIKey is UZUCUBDDYLBFPM-HLLBOEOZSA-N. The full InChI is InChI=1S/C24H26BrN7O3/c1-13-5-7-18-16(9-13)23(24(26)35)29-30(18)12-22(34)31-15(10-14-6-8-17(14)31)11-21(33)32(27)20-4-2-3-19(25)28-20/h2-5,7,9,14-15,17H,6,8,10-12,27H2,1H3,(H2,26,35)/t14-,15+,17-/m1/s1.
What are the key properties of 1-[2-[(1R,3S,5R)-3-[2-[amino-(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-2-azabicyclo[3.2.0]heptan-2-yl]-2-oxoethyl]-5-methylindazole-3-carboxamide?
1-[2-[(1R,3S,5R)-3-[2-[amino-(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-2-azabicyclo[3.2.0]heptan-2-yl]-2-oxoethyl]-5-methylindazole-3-carboxamide has a molecular weight of 540.42 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R,3S,5R)-3-[2-[amino-(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-2-azabicyclo[3.2.0]heptan-2-yl]-2-oxoethyl]-5-methylindazole-3-carboxamide is sourced from PubChem (CID 138626866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).