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

C30H31BrFN7O6 — CID 126622261

IUPAC(2S,4R)-1-[2-[3-acetyl-6-[2-(methoxymethoxy)ethoxy]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCOCOCCOc1cc2c(cc1-c1cnc(C)nc1)c(C(C)=O)nn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccc(Br)n1
InChIInChI=1S/C30H31BrFN7O6/c1-17(40)29-22-10-21(19-12-33-18(2)34-13-19)25(45-8-7-44-16-43-3)11-23(22)39(37-29)15-28(41)38-14-20(32)9-24(38)30(42)36-27-6-4-5-26(31)35-27/h4-6,10-13,20,24H,7-9,14-16H2,1-3H3,(H,35,36,42)/t20-,24+/m1/s1
InChIKeyYJHRHNAKYBEUQH-YKSBVNFPSA-N
MW684.52 g/mol
LogP3.74
Rot. Bonds12

About (2S,4R)-1-[2-[3-acetyl-6-[2-(methoxymethoxy)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-(methoxymethoxy)ethoxy]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126622261) has the molecular formula C30H31BrFN7O6 and a molecular weight of 684.52 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-6-[2-(methoxymethoxy)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-(methoxymethoxy)ethoxy]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID126622261
Molecular FormulaC30H31BrFN7O6
Molecular Weight684.52 g/mol
Exact Mass683.15
IUPAC Name(2S,4R)-1-[2-[3-acetyl-6-[2-(methoxymethoxy)ethoxy]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCOCOCCOc1cc2c(cc1-c1cnc(C)nc1)c(C(C)=O)nn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccc(Br)n1
InChIInChI=1S/C30H31BrFN7O6/c1-17(40)29-22-10-21(19-12-33-18(2)34-13-19)25(45-8-7-44-16-43-3)11-23(22)39(37-29)15-28(41)38-14-20(32)9-24(38)30(42)36-27-6-4-5-26(31)35-27/h4-6,10-13,20,24H,7-9,14-16H2,1-3H3,(H,35,36,42)/t20-,24+/m1/s1
InChIKeyYJHRHNAKYBEUQH-YKSBVNFPSA-N
XLogP3.74
TPSA150.66 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.52
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-6-[2-(methoxymethoxy)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-(methoxymethoxy)ethoxy]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 126622261) is (2S,4R)-1-[2-[3-acetyl-6-[2-(methoxymethoxy)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-(methoxymethoxy)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-(methoxymethoxy)ethoxy]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is COCOCCOc1cc2c(cc1-c1cnc(C)nc1)c(C(C)=O)nn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccc(Br)n1.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-6-[2-(methoxymethoxy)ethoxy]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is YJHRHNAKYBEUQH-YKSBVNFPSA-N. The full InChI is InChI=1S/C30H31BrFN7O6/c1-17(40)29-22-10-21(19-12-33-18(2)34-13-19)25(45-8-7-44-16-43-3)11-23(22)39(37-29)15-28(41)38-14-20(32)9-24(38)30(42)36-27-6-4-5-26(31)35-27/h4-6,10-13,20,24H,7-9,14-16H2,1-3H3,(H,35,36,42)/t20-,24+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-6-[2-(methoxymethoxy)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-(methoxymethoxy)ethoxy]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 684.52 g/mol, XLogP of 3.74, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-6-[2-(methoxymethoxy)ethoxy]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126622261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).