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

C29H30BrFN8O3 — CID 126642940

IUPAC(2S,4R)-1-[2-[3-acetyl-6-[(dimethylamino)methyl]-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(CN(C)C)c(-c3cnc(C)nc3)cc12
InChIInChI=1S/C29H30BrFN8O3/c1-16(40)28-22-10-21(19-11-32-17(2)33-12-19)18(13-37(3)4)8-23(22)39(36-28)15-27(41)38-14-20(31)9-24(38)29(42)35-26-7-5-6-25(30)34-26/h5-8,10-12,20,24H,9,13-15H2,1-4H3,(H,34,35,42)/t20-,24+/m1/s1
InChIKeyQBUJTIWVMYDQHI-YKSBVNFPSA-N
MW637.51 g/mol
LogP3.80
Rot. Bonds8

About (2S,4R)-1-[2-[3-acetyl-6-[(dimethylamino)methyl]-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-[(dimethylamino)methyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126642940) has the molecular formula C29H30BrFN8O3 and a molecular weight of 637.51 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-6-[(dimethylamino)methyl]-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-[(dimethylamino)methyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID126642940
Molecular FormulaC29H30BrFN8O3
Molecular Weight637.51 g/mol
Exact Mass636.16
IUPAC Name(2S,4R)-1-[2-[3-acetyl-6-[(dimethylamino)methyl]-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(CN(C)C)c(-c3cnc(C)nc3)cc12
InChIInChI=1S/C29H30BrFN8O3/c1-16(40)28-22-10-21(19-11-32-17(2)33-12-19)18(13-37(3)4)8-23(22)39(36-28)15-27(41)38-14-20(31)9-24(38)29(42)35-26-7-5-6-25(30)34-26/h5-8,10-12,20,24H,9,13-15H2,1-4H3,(H,34,35,42)/t20-,24+/m1/s1
InChIKeyQBUJTIWVMYDQHI-YKSBVNFPSA-N
XLogP3.80
TPSA126.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.51
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[(dimethylamino)methyl]-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-[(dimethylamino)methyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 126642940) is (2S,4R)-1-[2-[3-acetyl-6-[(dimethylamino)methyl]-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-[(dimethylamino)methyl]-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-[(dimethylamino)methyl]-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(CN(C)C)c(-c3cnc(C)nc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-6-[(dimethylamino)methyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is QBUJTIWVMYDQHI-YKSBVNFPSA-N. The full InChI is InChI=1S/C29H30BrFN8O3/c1-16(40)28-22-10-21(19-11-32-17(2)33-12-19)18(13-37(3)4)8-23(22)39(36-28)15-27(41)38-14-20(31)9-24(38)29(42)35-26-7-5-6-25(30)34-26/h5-8,10-12,20,24H,9,13-15H2,1-4H3,(H,34,35,42)/t20-,24+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-6-[(dimethylamino)methyl]-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-[(dimethylamino)methyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 637.51 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-6-[(dimethylamino)methyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126642940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).