(2S,4R)-1-[2-[3-acetyl-5-[2-(2-amino-2-oxoethyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

C27H24BrFN8O4 — CID 126623358

IUPAC(2S,4R)-1-[2-[3-acetyl-5-[2-(2-amino-2-oxoethyl)pyrimidin-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)c2ccc(-c3cnc(CC(N)=O)nc3)cc12
InChIInChI=1S/C27H24BrFN8O4/c1-14(38)26-18-7-15(16-10-31-24(32-11-16)9-22(30)39)5-6-19(18)37(35-26)13-25(40)36-12-17(29)8-20(36)27(41)34-23-4-2-3-21(28)33-23/h2-7,10-11,17,20H,8-9,12-13H2,1H3,(H2,30,39)(H,33,34,41)/t17-,20+/m1/s1
InChIKeyLNAIYAQQHRKCMY-XLIONFOSSA-N
MW623.44 g/mol
LogP2.46
Rot. Bonds8

About (2S,4R)-1-[2-[3-acetyl-5-[2-(2-amino-2-oxoethyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-[2-(2-amino-2-oxoethyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126623358) has the molecular formula C27H24BrFN8O4 and a molecular weight of 623.44 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-[2-(2-amino-2-oxoethyl)pyrimidin-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-5-[2-(2-amino-2-oxoethyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID126623358
Molecular FormulaC27H24BrFN8O4
Molecular Weight623.44 g/mol
Exact Mass622.11
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-[2-(2-amino-2-oxoethyl)pyrimidin-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)c2ccc(-c3cnc(CC(N)=O)nc3)cc12
InChIInChI=1S/C27H24BrFN8O4/c1-14(38)26-18-7-15(16-10-31-24(32-11-16)9-22(30)39)5-6-19(18)37(35-26)13-25(40)36-12-17(29)8-20(36)27(41)34-23-4-2-3-21(28)33-23/h2-7,10-11,17,20H,8-9,12-13H2,1H3,(H2,30,39)(H,33,34,41)/t17-,20+/m1/s1
InChIKeyLNAIYAQQHRKCMY-XLIONFOSSA-N
XLogP2.46
TPSA166.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.44
LogP ≤ 52.46
H-Bond Donors ≤ 52
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-(2-amino-2-oxoethyl)pyrimidin-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-5-[2-(2-amino-2-oxoethyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 126623358) is (2S,4R)-1-[2-[3-acetyl-5-[2-(2-amino-2-oxoethyl)pyrimidin-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-5-[2-(2-amino-2-oxoethyl)pyrimidin-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-5-[2-(2-amino-2-oxoethyl)pyrimidin-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)c2ccc(-c3cnc(CC(N)=O)nc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-[2-(2-amino-2-oxoethyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is LNAIYAQQHRKCMY-XLIONFOSSA-N. The full InChI is InChI=1S/C27H24BrFN8O4/c1-14(38)26-18-7-15(16-10-31-24(32-11-16)9-22(30)39)5-6-19(18)37(35-26)13-25(40)36-12-17(29)8-20(36)27(41)34-23-4-2-3-21(28)33-23/h2-7,10-11,17,20H,8-9,12-13H2,1H3,(H2,30,39)(H,33,34,41)/t17-,20+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-[2-(2-amino-2-oxoethyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-[2-(2-amino-2-oxoethyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 623.44 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 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-(2-amino-2-oxoethyl)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126623358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).