(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide

C28H27BrFN7O4 — CID 126622905

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide
SMILESCOC[C@@]1(F)C[C@@H](C(=O)Nc2cccc(Br)n2)N(C(=O)Cn2nc(C(C)=O)c3cc(-c4cnc(C)nc4)ccc32)C1
InChIInChI=1S/C28H27BrFN7O4/c1-16(38)26-20-9-18(19-11-31-17(2)32-12-19)7-8-21(20)37(35-26)13-25(39)36-14-28(30,15-41-3)10-22(36)27(40)34-24-6-4-5-23(29)33-24/h4-9,11-12,22H,10,13-15H2,1-3H3,(H,33,34,40)/t22-,28+/m0/s1
InChIKeyZWASDVZIUVHKKO-RBISFHTESA-N
MW624.47 g/mol
LogP3.76
Rot. Bonds8

About (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide (PubChem CID 126622905) has the molecular formula C28H27BrFN7O4 and a molecular weight of 624.47 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide
PubChem CID126622905
Molecular FormulaC28H27BrFN7O4
Molecular Weight624.47 g/mol
Exact Mass623.13
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide
SMILESCOC[C@@]1(F)C[C@@H](C(=O)Nc2cccc(Br)n2)N(C(=O)Cn2nc(C(C)=O)c3cc(-c4cnc(C)nc4)ccc32)C1
InChIInChI=1S/C28H27BrFN7O4/c1-16(38)26-20-9-18(19-11-31-17(2)32-12-19)7-8-21(20)37(35-26)13-25(39)36-14-28(30,15-41-3)10-22(36)27(40)34-24-6-4-5-23(29)33-24/h4-9,11-12,22H,10,13-15H2,1-3H3,(H,33,34,40)/t22-,28+/m0/s1
InChIKeyZWASDVZIUVHKKO-RBISFHTESA-N
XLogP3.76
TPSA132.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.47
LogP ≤ 53.76
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-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide (CID 126622905) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide is COC[C@@]1(F)C[C@@H](C(=O)Nc2cccc(Br)n2)N(C(=O)Cn2nc(C(C)=O)c3cc(-c4cnc(C)nc4)ccc32)C1.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide?
The InChIKey is ZWASDVZIUVHKKO-RBISFHTESA-N. The full InChI is InChI=1S/C28H27BrFN7O4/c1-16(38)26-20-9-18(19-11-31-17(2)32-12-19)7-8-21(20)37(35-26)13-25(39)36-14-28(30,15-41-3)10-22(36)27(40)34-24-6-4-5-23(29)33-24/h4-9,11-12,22H,10,13-15H2,1-3H3,(H,33,34,40)/t22-,28+/m0/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide has a molecular weight of 624.47 g/mol, XLogP of 3.76, 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-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 126622905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).