[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl] (2S)-2-amino-3-methylbutanoate

C31H32BrFN8O5 — CID 146435964

IUPAC[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl] (2S)-2-amino-3-methylbutanoate
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nc(Br)ccc2C)c2ccc(-c3cnc(OC(=O)[C@@H](N)C(C)C)nc3)cc12
InChIInChI=1S/C31H32BrFN8O5/c1-15(2)26(34)30(45)46-31-35-11-19(12-36-31)18-6-7-22-21(9-18)27(17(4)42)39-41(22)14-25(43)40-13-20(33)10-23(40)29(44)38-28-16(3)5-8-24(32)37-28/h5-9,11-12,15,20,23,26H,10,13-14,34H2,1-4H3,(H,37,38,44)/t20-,23+,26+/m1/s1
InChIKeyRQCZDJXYRIYEMU-SEIBCYHCSA-N
MW695.55 g/mol
LogP3.63
Rot. Bonds9

About [5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl] (2S)-2-amino-3-methylbutanoate

[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl] (2S)-2-amino-3-methylbutanoate (PubChem CID 146435964) has the molecular formula C31H32BrFN8O5 and a molecular weight of 695.55 g/mol. Its IUPAC name is [5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl] (2S)-2-amino-3-methylbutanoate
PubChem CID146435964
Molecular FormulaC31H32BrFN8O5
Molecular Weight695.55 g/mol
Exact Mass694.17
IUPAC Name[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl] (2S)-2-amino-3-methylbutanoate
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nc(Br)ccc2C)c2ccc(-c3cnc(OC(=O)[C@@H](N)C(C)C)nc3)cc12
InChIInChI=1S/C31H32BrFN8O5/c1-15(2)26(34)30(45)46-31-35-11-19(12-36-31)18-6-7-22-21(9-18)27(17(4)42)39-41(22)14-25(43)40-13-20(33)10-23(40)29(44)38-28-16(3)5-8-24(32)37-28/h5-9,11-12,15,20,23,26H,10,13-14,34H2,1-4H3,(H,37,38,44)/t20-,23+,26+/m1/s1
InChIKeyRQCZDJXYRIYEMU-SEIBCYHCSA-N
XLogP3.63
TPSA175.29 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.55
LogP ≤ 53.63
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-[(2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl] (2S)-2-amino-3-methylbutanoate?
The IUPAC name of [5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl] (2S)-2-amino-3-methylbutanoate (CID 146435964) is [5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-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-[(2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl] (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for [5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl] (2S)-2-amino-3-methylbutanoate is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nc(Br)ccc2C)c2ccc(-c3cnc(OC(=O)[C@@H](N)C(C)C)nc3)cc12.
What is the InChIKey of [5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl] (2S)-2-amino-3-methylbutanoate?
The InChIKey is RQCZDJXYRIYEMU-SEIBCYHCSA-N. The full InChI is InChI=1S/C31H32BrFN8O5/c1-15(2)26(34)30(45)46-31-35-11-19(12-36-31)18-6-7-22-21(9-18)27(17(4)42)39-41(22)14-25(43)40-13-20(33)10-23(40)29(44)38-28-16(3)5-8-24(32)37-28/h5-9,11-12,15,20,23,26H,10,13-14,34H2,1-4H3,(H,37,38,44)/t20-,23+,26+/m1/s1.
What are the key properties of [5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl] (2S)-2-amino-3-methylbutanoate?
[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 695.55 g/mol, XLogP of 3.63, 9 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-[(2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 146435964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).