US11084800, Cpd No. 484

C33H31BrFN9O4 — CID 135317841

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC1=CC(=CC2=C1N(N=C2C(=O)C)CC(=O)N3[C@@H](C[C@@]4([C@H]3C4)CC5=NN=C(O5)C)C(=O)NC6=NC(=C(C=C6C)F)Br)C7=CN=C(N=C7)C
InChIInChI=1S/C33H31BrFN9O4/c1-15-6-20(21-12-36-18(4)37-13-21)8-22-28(17(3)45)42-43(29(15)22)14-27(46)44-24(32(47)39-31-16(2)7-23(35)30(34)38-31)9-33(10-25(33)44)11-26-41-40-19(5)48-26/h6-8,12-13,24-25H,9-11,14H2,1-5H3,(H,38,39,47)/t24-,25+,33-/m0/s1
InChIKeyOECXNKXLMDGFQV-DVIHYUSWSA-N
MW716.60 g/mol
LogP4.20
Rot. Bonds8

About US11084800, Cpd No. 484

US11084800, Cpd No. 484 (PubChem CID 135317841) has the molecular formula C33H31BrFN9O4 and a molecular weight of 716.60 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound NameUS11084800, Cpd No. 484
PubChem CID135317841
Molecular FormulaC33H31BrFN9O4
Molecular Weight716.60 g/mol
Exact Mass715.17
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC1=CC(=CC2=C1N(N=C2C(=O)C)CC(=O)N3[C@@H](C[C@@]4([C@H]3C4)CC5=NN=C(O5)C)C(=O)NC6=NC(=C(C=C6C)F)Br)C7=CN=C(N=C7)C
InChIInChI=1S/C33H31BrFN9O4/c1-15-6-20(21-12-36-18(4)37-13-21)8-22-28(17(3)45)42-43(29(15)22)14-27(46)44-24(32(47)39-31-16(2)7-23(35)30(34)38-31)9-33(10-25(33)44)11-26-41-40-19(5)48-26/h6-8,12-13,24-25H,9-11,14H2,1-5H3,(H,38,39,47)/t24-,25+,33-/m0/s1
InChIKeyOECXNKXLMDGFQV-DVIHYUSWSA-N
XLogP4.20
TPSA162.00 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms48
Complexity1250

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.60
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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 US11084800, Cpd No. 484?
The IUPAC name of US11084800, Cpd No. 484 (CID 135317841) is (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for US11084800, Cpd No. 484?
The canonical SMILES for US11084800, Cpd No. 484 is CC1=CC(=CC2=C1N(N=C2C(=O)C)CC(=O)N3[C@@H](C[C@@]4([C@H]3C4)CC5=NN=C(O5)C)C(=O)NC6=NC(=C(C=C6C)F)Br)C7=CN=C(N=C7)C.
What is the InChIKey of US11084800, Cpd No. 484?
The InChIKey is OECXNKXLMDGFQV-DVIHYUSWSA-N. The full InChI is InChI=1S/C33H31BrFN9O4/c1-15-6-20(21-12-36-18(4)37-13-21)8-22-28(17(3)45)42-43(29(15)22)14-27(46)44-24(32(47)39-31-16(2)7-23(35)30(34)38-31)9-33(10-25(33)44)11-26-41-40-19(5)48-26/h6-8,12-13,24-25H,9-11,14H2,1-5H3,(H,38,39,47)/t24-,25+,33-/m0/s1.
What are the key properties of US11084800, Cpd No. 484?
US11084800, Cpd No. 484 has a molecular weight of 716.60 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for US11084800, Cpd No. 484 is sourced from PubChem (CID 135317841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).