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

C30H32BrFN8O4 — CID 126622230

IUPAC(2S,4R)-1-[2-[3-acetyl-6-[2-(dimethylamino)ethoxy]-5-(2-methylpyrimidin-5-yl)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(OCCN(C)C)c(-c3cnc(C)nc3)cc12
InChIInChI=1S/C30H32BrFN8O4/c1-17(41)29-22-11-21(19-13-33-18(2)34-14-19)25(44-9-8-38(3)4)12-23(22)40(37-29)16-28(42)39-15-20(32)10-24(39)30(43)36-27-7-5-6-26(31)35-27/h5-7,11-14,20,24H,8-10,15-16H2,1-4H3,(H,35,36,43)/t20-,24+/m1/s1
InChIKeyVQEDDMHTNJZOFU-YKSBVNFPSA-N
MW667.54 g/mol
LogP3.68
Rot. Bonds10

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

(2S,4R)-1-[2-[3-acetyl-6-[2-(dimethylamino)ethoxy]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126622230) has the molecular formula C30H32BrFN8O4 and a molecular weight of 667.54 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-6-[2-(dimethylamino)ethoxy]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-6-[2-(dimethylamino)ethoxy]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID126622230
Molecular FormulaC30H32BrFN8O4
Molecular Weight667.54 g/mol
Exact Mass666.17
IUPAC Name(2S,4R)-1-[2-[3-acetyl-6-[2-(dimethylamino)ethoxy]-5-(2-methylpyrimidin-5-yl)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(OCCN(C)C)c(-c3cnc(C)nc3)cc12
InChIInChI=1S/C30H32BrFN8O4/c1-17(41)29-22-11-21(19-13-33-18(2)34-14-19)25(44-9-8-38(3)4)12-23(22)40(37-29)16-28(42)39-15-20(32)10-24(39)30(43)36-27-7-5-6-26(31)35-27/h5-7,11-14,20,24H,8-10,15-16H2,1-4H3,(H,35,36,43)/t20-,24+/m1/s1
InChIKeyVQEDDMHTNJZOFU-YKSBVNFPSA-N
XLogP3.68
TPSA135.44 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.54
LogP ≤ 53.68
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-6-[2-(dimethylamino)ethoxy]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-6-[2-(dimethylamino)ethoxy]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 126622230) is (2S,4R)-1-[2-[3-acetyl-6-[2-(dimethylamino)ethoxy]-5-(2-methylpyrimidin-5-yl)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-6-[2-(dimethylamino)ethoxy]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-6-[2-(dimethylamino)ethoxy]-5-(2-methylpyrimidin-5-yl)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(OCCN(C)C)c(-c3cnc(C)nc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-6-[2-(dimethylamino)ethoxy]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is VQEDDMHTNJZOFU-YKSBVNFPSA-N. The full InChI is InChI=1S/C30H32BrFN8O4/c1-17(41)29-22-11-21(19-13-33-18(2)34-14-19)25(44-9-8-38(3)4)12-23(22)40(37-29)16-28(42)39-15-20(32)10-24(39)30(43)36-27-7-5-6-26(31)35-27/h5-7,11-14,20,24H,8-10,15-16H2,1-4H3,(H,35,36,43)/t20-,24+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-6-[2-(dimethylamino)ethoxy]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-6-[2-(dimethylamino)ethoxy]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 667.54 g/mol, XLogP of 3.68, 10 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-6-[2-(dimethylamino)ethoxy]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126622230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).