(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-(2-phenylmethoxyethoxy)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

C35H33BrFN7O5 — CID 126622254

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-(2-phenylmethoxyethoxy)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2cc(OCCOCc3ccccc3)c(-c3cnc(C)nc3)cc12
InChIInChI=1S/C35H33BrFN7O5/c1-21(45)34-27-14-26(24-16-38-22(2)39-17-24)30(49-12-11-48-20-23-7-4-3-5-8-23)15-28(27)44(42-34)19-33(46)43-18-25(37)13-29(43)35(47)41-32-10-6-9-31(36)40-32/h3-10,14-17,25,29H,11-13,18-20H2,1-2H3,(H,40,41,47)/t25-,29+/m1/s1
InChIKeyAWDNKDKVDUHYAC-IRPSRAIASA-N
MW730.60 g/mol
LogP5.34
Rot. Bonds12

About (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-(2-phenylmethoxyethoxy)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-(2-phenylmethoxyethoxy)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126622254) has the molecular formula C35H33BrFN7O5 and a molecular weight of 730.60 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-(2-phenylmethoxyethoxy)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-(2-phenylmethoxyethoxy)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID126622254
Molecular FormulaC35H33BrFN7O5
Molecular Weight730.60 g/mol
Exact Mass729.17
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-(2-phenylmethoxyethoxy)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2cc(OCCOCc3ccccc3)c(-c3cnc(C)nc3)cc12
InChIInChI=1S/C35H33BrFN7O5/c1-21(45)34-27-14-26(24-16-38-22(2)39-17-24)30(49-12-11-48-20-23-7-4-3-5-8-23)15-28(27)44(42-34)19-33(46)43-18-25(37)13-29(43)35(47)41-32-10-6-9-31(36)40-32/h3-10,14-17,25,29H,11-13,18-20H2,1-2H3,(H,40,41,47)/t25-,29+/m1/s1
InChIKeyAWDNKDKVDUHYAC-IRPSRAIASA-N
XLogP5.34
TPSA141.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.60
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-(2-phenylmethoxyethoxy)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-(2-phenylmethoxyethoxy)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 126622254) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-(2-phenylmethoxyethoxy)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-(2-phenylmethoxyethoxy)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-(2-phenylmethoxyethoxy)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2cc(OCCOCc3ccccc3)c(-c3cnc(C)nc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-(2-phenylmethoxyethoxy)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is AWDNKDKVDUHYAC-IRPSRAIASA-N. The full InChI is InChI=1S/C35H33BrFN7O5/c1-21(45)34-27-14-26(24-16-38-22(2)39-17-24)30(49-12-11-48-20-23-7-4-3-5-8-23)15-28(27)44(42-34)19-33(46)43-18-25(37)13-29(43)35(47)41-32-10-6-9-31(36)40-32/h3-10,14-17,25,29H,11-13,18-20H2,1-2H3,(H,40,41,47)/t25-,29+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-(2-phenylmethoxyethoxy)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-(2-phenylmethoxyethoxy)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 730.60 g/mol, XLogP of 5.34, 12 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-methylpyrimidin-5-yl)-6-(2-phenylmethoxyethoxy)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126622254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).