[3-acetyl-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]indazol-5-yl] N-cyclopropylcarbamate

C28H29BrN6O5 — CID 150032985

IUPAC[3-acetyl-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]indazol-5-yl] N-cyclopropylcarbamate
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2ccc(OC(=O)NC3CC3)cc12
InChIInChI=1S/C28H29BrN6O5/c1-14-4-9-22(29)31-25(14)32-26(38)20-11-28(3)12-21(28)35(20)23(37)13-34-19-8-7-17(40-27(39)30-16-5-6-16)10-18(19)24(33-34)15(2)36/h4,7-10,16,20-21H,5-6,11-13H2,1-3H3,(H,30,39)(H,31,32,38)/t20-,21+,28-/m0/s1
InChIKeyDHQUHOJUSFIBRN-GTNJKRJXSA-N
MW609.48 g/mol
LogP3.97
Rot. Bonds7

About [3-acetyl-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]indazol-5-yl] N-cyclopropylcarbamate

[3-acetyl-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]indazol-5-yl] N-cyclopropylcarbamate (PubChem CID 150032985) has the molecular formula C28H29BrN6O5 and a molecular weight of 609.48 g/mol. Its IUPAC name is [3-acetyl-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]indazol-5-yl] N-cyclopropylcarbamate.

Molecular Properties

Compound Name[3-acetyl-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]indazol-5-yl] N-cyclopropylcarbamate
PubChem CID150032985
Molecular FormulaC28H29BrN6O5
Molecular Weight609.48 g/mol
Exact Mass608.14
IUPAC Name[3-acetyl-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]indazol-5-yl] N-cyclopropylcarbamate
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2ccc(OC(=O)NC3CC3)cc12
InChIInChI=1S/C28H29BrN6O5/c1-14-4-9-22(29)31-25(14)32-26(38)20-11-28(3)12-21(28)35(20)23(37)13-34-19-8-7-17(40-27(39)30-16-5-6-16)10-18(19)24(33-34)15(2)36/h4,7-10,16,20-21H,5-6,11-13H2,1-3H3,(H,30,39)(H,31,32,38)/t20-,21+,28-/m0/s1
InChIKeyDHQUHOJUSFIBRN-GTNJKRJXSA-N
XLogP3.97
TPSA135.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.48
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 [3-acetyl-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]indazol-5-yl] N-cyclopropylcarbamate?
The IUPAC name of [3-acetyl-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]indazol-5-yl] N-cyclopropylcarbamate (CID 150032985) is [3-acetyl-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]indazol-5-yl] N-cyclopropylcarbamate.
What is the SMILES notation for [3-acetyl-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]indazol-5-yl] N-cyclopropylcarbamate?
The canonical SMILES for [3-acetyl-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]indazol-5-yl] N-cyclopropylcarbamate is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2ccc(OC(=O)NC3CC3)cc12.
What is the InChIKey of [3-acetyl-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]indazol-5-yl] N-cyclopropylcarbamate?
The InChIKey is DHQUHOJUSFIBRN-GTNJKRJXSA-N. The full InChI is InChI=1S/C28H29BrN6O5/c1-14-4-9-22(29)31-25(14)32-26(38)20-11-28(3)12-21(28)35(20)23(37)13-34-19-8-7-17(40-27(39)30-16-5-6-16)10-18(19)24(33-34)15(2)36/h4,7-10,16,20-21H,5-6,11-13H2,1-3H3,(H,30,39)(H,31,32,38)/t20-,21+,28-/m0/s1.
What are the key properties of [3-acetyl-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]indazol-5-yl] N-cyclopropylcarbamate?
[3-acetyl-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]indazol-5-yl] N-cyclopropylcarbamate has a molecular weight of 609.48 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyl-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]indazol-5-yl] N-cyclopropylcarbamate is sourced from PubChem (CID 150032985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).