(2S,4R)-1-[2-[3-acetyl-5-[2-[(3-methyloxetan-3-yl)methylsulfonyl]ethoxy]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

C29H33BrFN5O7S — CID 150607718

IUPAC(2S,4R)-1-[2-[3-acetyl-5-[2-[(3-methyloxetan-3-yl)methylsulfonyl]ethoxy]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nc(Br)ccc2C)c2ccc(OCCS(=O)(=O)CC3(C)COC3)cc12
InChIInChI=1S/C29H33BrFN5O7S/c1-17-4-7-24(30)32-27(17)33-28(39)23-10-19(31)12-35(23)25(38)13-36-22-6-5-20(11-21(22)26(34-36)18(2)37)43-8-9-44(40,41)16-29(3)14-42-15-29/h4-7,11,19,23H,8-10,12-16H2,1-3H3,(H,32,33,39)/t19-,23+/m1/s1
InChIKeyITFPIRAXYKTXPA-XXBNENTESA-N
MW694.58 g/mol
LogP3.11
Rot. Bonds11

About (2S,4R)-1-[2-[3-acetyl-5-[2-[(3-methyloxetan-3-yl)methylsulfonyl]ethoxy]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-[2-[(3-methyloxetan-3-yl)methylsulfonyl]ethoxy]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 150607718) has the molecular formula C29H33BrFN5O7S and a molecular weight of 694.58 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-[2-[(3-methyloxetan-3-yl)methylsulfonyl]ethoxy]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-[2-[(3-methyloxetan-3-yl)methylsulfonyl]ethoxy]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID150607718
Molecular FormulaC29H33BrFN5O7S
Molecular Weight694.58 g/mol
Exact Mass693.13
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-[2-[(3-methyloxetan-3-yl)methylsulfonyl]ethoxy]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nc(Br)ccc2C)c2ccc(OCCS(=O)(=O)CC3(C)COC3)cc12
InChIInChI=1S/C29H33BrFN5O7S/c1-17-4-7-24(30)32-27(17)33-28(39)23-10-19(31)12-35(23)25(38)13-36-22-6-5-20(11-21(22)26(34-36)18(2)37)43-8-9-44(40,41)16-29(3)14-42-15-29/h4-7,11,19,23H,8-10,12-16H2,1-3H3,(H,32,33,39)/t19-,23+/m1/s1
InChIKeyITFPIRAXYKTXPA-XXBNENTESA-N
XLogP3.11
TPSA149.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.58
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 (2S,4R)-1-[2-[3-acetyl-5-[2-[(3-methyloxetan-3-yl)methylsulfonyl]ethoxy]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-[2-[(3-methyloxetan-3-yl)methylsulfonyl]ethoxy]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 150607718) is (2S,4R)-1-[2-[3-acetyl-5-[2-[(3-methyloxetan-3-yl)methylsulfonyl]ethoxy]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-[2-[(3-methyloxetan-3-yl)methylsulfonyl]ethoxy]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-[2-[(3-methyloxetan-3-yl)methylsulfonyl]ethoxy]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nc(Br)ccc2C)c2ccc(OCCS(=O)(=O)CC3(C)COC3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-[2-[(3-methyloxetan-3-yl)methylsulfonyl]ethoxy]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is ITFPIRAXYKTXPA-XXBNENTESA-N. The full InChI is InChI=1S/C29H33BrFN5O7S/c1-17-4-7-24(30)32-27(17)33-28(39)23-10-19(31)12-35(23)25(38)13-36-22-6-5-20(11-21(22)26(34-36)18(2)37)43-8-9-44(40,41)16-29(3)14-42-15-29/h4-7,11,19,23H,8-10,12-16H2,1-3H3,(H,32,33,39)/t19-,23+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-[2-[(3-methyloxetan-3-yl)methylsulfonyl]ethoxy]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-[2-[(3-methyloxetan-3-yl)methylsulfonyl]ethoxy]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 694.58 g/mol, XLogP of 3.11, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-[2-[(3-methyloxetan-3-yl)methylsulfonyl]ethoxy]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 150607718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).