(2S,4R,5S)-1-[2-[3-acetyl-7-ethyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-[(dimethylamino)methyl]-5-ethynylpyrrolidine-2-carboxamide

C34H37BrN8O3 — CID 167213333

IUPAC(2S,4R,5S)-1-[2-[3-acetyl-7-ethyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-[(dimethylamino)methyl]-5-ethynylpyrrolidine-2-carboxamide
SMILESC#C[C@@H]1[C@@H](CN(C)C)C[C@@H](C(=O)Nc2nc(Br)ccc2C)N1C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(C)nc3)cc(CC)c21
InChIInChI=1S/C34H37BrN8O3/c1-8-22-12-23(25-15-36-21(5)37-16-25)13-26-31(20(4)44)40-42(32(22)26)18-30(45)43-27(9-2)24(17-41(6)7)14-28(43)34(46)39-33-19(3)10-11-29(35)38-33/h2,10-13,15-16,24,27-28H,8,14,17-18H2,1,3-7H3,(H,38,39,46)/t24-,27-,28+/m1/s1
InChIKeyDWGICFYGPMHINX-RTVRTQBESA-N
MW685.63 g/mol
LogP4.45
Rot. Bonds9

About (2S,4R,5S)-1-[2-[3-acetyl-7-ethyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-[(dimethylamino)methyl]-5-ethynylpyrrolidine-2-carboxamide

(2S,4R,5S)-1-[2-[3-acetyl-7-ethyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-[(dimethylamino)methyl]-5-ethynylpyrrolidine-2-carboxamide (PubChem CID 167213333) has the molecular formula C34H37BrN8O3 and a molecular weight of 685.63 g/mol. Its IUPAC name is (2S,4R,5S)-1-[2-[3-acetyl-7-ethyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-[(dimethylamino)methyl]-5-ethynylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R,5S)-1-[2-[3-acetyl-7-ethyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-[(dimethylamino)methyl]-5-ethynylpyrrolidine-2-carboxamide
PubChem CID167213333
Molecular FormulaC34H37BrN8O3
Molecular Weight685.63 g/mol
Exact Mass684.22
IUPAC Name(2S,4R,5S)-1-[2-[3-acetyl-7-ethyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-[(dimethylamino)methyl]-5-ethynylpyrrolidine-2-carboxamide
SMILESC#C[C@@H]1[C@@H](CN(C)C)C[C@@H](C(=O)Nc2nc(Br)ccc2C)N1C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(C)nc3)cc(CC)c21
InChIInChI=1S/C34H37BrN8O3/c1-8-22-12-23(25-15-36-21(5)37-16-25)13-26-31(20(4)44)40-42(32(22)26)18-30(45)43-27(9-2)24(17-41(6)7)14-28(43)34(46)39-33-19(3)10-11-29(35)38-33/h2,10-13,15-16,24,27-28H,8,14,17-18H2,1,3-7H3,(H,38,39,46)/t24-,27-,28+/m1/s1
InChIKeyDWGICFYGPMHINX-RTVRTQBESA-N
XLogP4.45
TPSA126.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.63
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S)-1-[2-[3-acetyl-7-ethyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-[(dimethylamino)methyl]-5-ethynylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R,5S)-1-[2-[3-acetyl-7-ethyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-[(dimethylamino)methyl]-5-ethynylpyrrolidine-2-carboxamide (CID 167213333) is (2S,4R,5S)-1-[2-[3-acetyl-7-ethyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-[(dimethylamino)methyl]-5-ethynylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R,5S)-1-[2-[3-acetyl-7-ethyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-[(dimethylamino)methyl]-5-ethynylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R,5S)-1-[2-[3-acetyl-7-ethyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-[(dimethylamino)methyl]-5-ethynylpyrrolidine-2-carboxamide is C#C[C@@H]1[C@@H](CN(C)C)C[C@@H](C(=O)Nc2nc(Br)ccc2C)N1C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(C)nc3)cc(CC)c21.
What is the InChIKey of (2S,4R,5S)-1-[2-[3-acetyl-7-ethyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-[(dimethylamino)methyl]-5-ethynylpyrrolidine-2-carboxamide?
The InChIKey is DWGICFYGPMHINX-RTVRTQBESA-N. The full InChI is InChI=1S/C34H37BrN8O3/c1-8-22-12-23(25-15-36-21(5)37-16-25)13-26-31(20(4)44)40-42(32(22)26)18-30(45)43-27(9-2)24(17-41(6)7)14-28(43)34(46)39-33-19(3)10-11-29(35)38-33/h2,10-13,15-16,24,27-28H,8,14,17-18H2,1,3-7H3,(H,38,39,46)/t24-,27-,28+/m1/s1.
What are the key properties of (2S,4R,5S)-1-[2-[3-acetyl-7-ethyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-[(dimethylamino)methyl]-5-ethynylpyrrolidine-2-carboxamide?
(2S,4R,5S)-1-[2-[3-acetyl-7-ethyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-[(dimethylamino)methyl]-5-ethynylpyrrolidine-2-carboxamide has a molecular weight of 685.63 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5S)-1-[2-[3-acetyl-7-ethyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-[(dimethylamino)methyl]-5-ethynylpyrrolidine-2-carboxamide is sourced from PubChem (CID 167213333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).