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

C30H30BrFN8O5 — CID 126622161

IUPAC(2S,4R)-1-[2-[3-acetyl-6-[2-(dimethylamino)-2-oxoethoxy]-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(OCC(=O)N(C)C)c(-c3cnc(C)nc3)cc12
InChIInChI=1S/C30H30BrFN8O5/c1-16(41)29-21-9-20(18-11-33-17(2)34-12-18)24(45-15-28(43)38(3)4)10-22(21)40(37-29)14-27(42)39-13-19(32)8-23(39)30(44)36-26-7-5-6-25(31)35-26/h5-7,9-12,19,23H,8,13-15H2,1-4H3,(H,35,36,44)/t19-,23+/m1/s1
InChIKeyNMVSKVGWZGHBOB-XXBNENTESA-N
MW681.52 g/mol
LogP3.21
Rot. Bonds9

About (2S,4R)-1-[2-[3-acetyl-6-[2-(dimethylamino)-2-oxoethoxy]-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)-2-oxoethoxy]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126622161) has the molecular formula C30H30BrFN8O5 and a molecular weight of 681.52 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-6-[2-(dimethylamino)-2-oxoethoxy]-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)-2-oxoethoxy]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID126622161
Molecular FormulaC30H30BrFN8O5
Molecular Weight681.52 g/mol
Exact Mass680.15
IUPAC Name(2S,4R)-1-[2-[3-acetyl-6-[2-(dimethylamino)-2-oxoethoxy]-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(OCC(=O)N(C)C)c(-c3cnc(C)nc3)cc12
InChIInChI=1S/C30H30BrFN8O5/c1-16(41)29-21-9-20(18-11-33-17(2)34-12-18)24(45-15-28(43)38(3)4)10-22(21)40(37-29)14-27(42)39-13-19(32)8-23(39)30(44)36-26-7-5-6-25(31)35-26/h5-7,9-12,19,23H,8,13-15H2,1-4H3,(H,35,36,44)/t19-,23+/m1/s1
InChIKeyNMVSKVGWZGHBOB-XXBNENTESA-N
XLogP3.21
TPSA152.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.52
LogP ≤ 53.21
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)-2-oxoethoxy]-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)-2-oxoethoxy]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 126622161) is (2S,4R)-1-[2-[3-acetyl-6-[2-(dimethylamino)-2-oxoethoxy]-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)-2-oxoethoxy]-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)-2-oxoethoxy]-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(OCC(=O)N(C)C)c(-c3cnc(C)nc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-6-[2-(dimethylamino)-2-oxoethoxy]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is NMVSKVGWZGHBOB-XXBNENTESA-N. The full InChI is InChI=1S/C30H30BrFN8O5/c1-16(41)29-21-9-20(18-11-33-17(2)34-12-18)24(45-15-28(43)38(3)4)10-22(21)40(37-29)14-27(42)39-13-19(32)8-23(39)30(44)36-26-7-5-6-25(31)35-26/h5-7,9-12,19,23H,8,13-15H2,1-4H3,(H,35,36,44)/t19-,23+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-6-[2-(dimethylamino)-2-oxoethoxy]-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)-2-oxoethoxy]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 681.52 g/mol, XLogP of 3.21, 9 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)-2-oxoethoxy]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126622161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).