[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-cyclopropyl-5-fluoro-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl] (2S)-2-amino-3-methylbutanoate

C35H36BrFN8O5 — CID 153456683

IUPAC[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-cyclopropyl-5-fluoro-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl] (2S)-2-amino-3-methylbutanoate
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)c(F)cc3C3CC3)C[C@@]3(C)C[C@@H]23)c2ccc(-c3cnc(OC(=O)[C@@H](N)C(C)C)nc3)cc12
InChIInChI=1S/C35H36BrFN8O5/c1-16(2)28(38)33(49)50-34-39-13-20(14-40-34)19-7-8-24-22(9-19)29(17(3)46)43-44(24)15-27(47)45-25(11-35(4)12-26(35)45)32(48)42-31-21(18-5-6-18)10-23(37)30(36)41-31/h7-10,13-14,16,18,25-26,28H,5-6,11-12,15,38H2,1-4H3,(H,41,42,48)/t25-,26+,28-,35-/m0/s1
InChIKeyJMAJWELNJFXBAK-PXTKEEPESA-N
MW747.63 g/mol
LogP4.78
Rot. Bonds10

About [5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-cyclopropyl-5-fluoro-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl] (2S)-2-amino-3-methylbutanoate

[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-cyclopropyl-5-fluoro-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl] (2S)-2-amino-3-methylbutanoate (PubChem CID 153456683) has the molecular formula C35H36BrFN8O5 and a molecular weight of 747.63 g/mol. Its IUPAC name is [5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-cyclopropyl-5-fluoro-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-cyclopropyl-5-fluoro-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl] (2S)-2-amino-3-methylbutanoate
PubChem CID153456683
Molecular FormulaC35H36BrFN8O5
Molecular Weight747.63 g/mol
Exact Mass746.20
IUPAC Name[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-cyclopropyl-5-fluoro-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl] (2S)-2-amino-3-methylbutanoate
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)c(F)cc3C3CC3)C[C@@]3(C)C[C@@H]23)c2ccc(-c3cnc(OC(=O)[C@@H](N)C(C)C)nc3)cc12
InChIInChI=1S/C35H36BrFN8O5/c1-16(2)28(38)33(49)50-34-39-13-20(14-40-34)19-7-8-24-22(9-19)29(17(3)46)43-44(24)15-27(47)45-25(11-35(4)12-26(35)45)32(48)42-31-21(18-5-6-18)10-23(37)30(36)41-31/h7-10,13-14,16,18,25-26,28H,5-6,11-12,15,38H2,1-4H3,(H,41,42,48)/t25-,26+,28-,35-/m0/s1
InChIKeyJMAJWELNJFXBAK-PXTKEEPESA-N
XLogP4.78
TPSA175.29 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.63
LogP ≤ 54.78
H-Bond Donors ≤ 52
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 [5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-cyclopropyl-5-fluoro-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl] (2S)-2-amino-3-methylbutanoate?
The IUPAC name of [5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-cyclopropyl-5-fluoro-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl] (2S)-2-amino-3-methylbutanoate (CID 153456683) is [5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-cyclopropyl-5-fluoro-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl] (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for [5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-cyclopropyl-5-fluoro-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl] (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for [5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-cyclopropyl-5-fluoro-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl] (2S)-2-amino-3-methylbutanoate is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)c(F)cc3C3CC3)C[C@@]3(C)C[C@@H]23)c2ccc(-c3cnc(OC(=O)[C@@H](N)C(C)C)nc3)cc12.
What is the InChIKey of [5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-cyclopropyl-5-fluoro-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl] (2S)-2-amino-3-methylbutanoate?
The InChIKey is JMAJWELNJFXBAK-PXTKEEPESA-N. The full InChI is InChI=1S/C35H36BrFN8O5/c1-16(2)28(38)33(49)50-34-39-13-20(14-40-34)19-7-8-24-22(9-19)29(17(3)46)43-44(24)15-27(47)45-25(11-35(4)12-26(35)45)32(48)42-31-21(18-5-6-18)10-23(37)30(36)41-31/h7-10,13-14,16,18,25-26,28H,5-6,11-12,15,38H2,1-4H3,(H,41,42,48)/t25-,26+,28-,35-/m0/s1.
What are the key properties of [5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-cyclopropyl-5-fluoro-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl] (2S)-2-amino-3-methylbutanoate?
[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-cyclopropyl-5-fluoro-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 747.63 g/mol, XLogP of 4.78, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-cyclopropyl-5-fluoro-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 153456683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).