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

C25H22ClFN8O3 — CID 126622916

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-chloropyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cncc(Cl)n2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C25H22ClFN8O3/c1-13(36)24-18-5-15(16-7-29-14(2)30-8-16)3-4-19(18)35(33-24)12-23(37)34-11-17(27)6-20(34)25(38)32-22-10-28-9-21(26)31-22/h3-5,7-10,17,20H,6,11-12H2,1-2H3,(H,31,32,38)/t17-,20+/m1/s1
InChIKeyJVVBFESEDAGYIM-XLIONFOSSA-N
MW536.96 g/mol
LogP3.03
Rot. Bonds6

About (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-chloropyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-chloropyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126622916) has the molecular formula C25H22ClFN8O3 and a molecular weight of 536.96 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-chloropyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-chloropyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID126622916
Molecular FormulaC25H22ClFN8O3
Molecular Weight536.96 g/mol
Exact Mass536.15
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-chloropyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cncc(Cl)n2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C25H22ClFN8O3/c1-13(36)24-18-5-15(16-7-29-14(2)30-8-16)3-4-19(18)35(33-24)12-23(37)34-11-17(27)6-20(34)25(38)32-22-10-28-9-21(26)31-22/h3-5,7-10,17,20H,6,11-12H2,1-2H3,(H,31,32,38)/t17-,20+/m1/s1
InChIKeyJVVBFESEDAGYIM-XLIONFOSSA-N
XLogP3.03
TPSA135.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.96
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-chloropyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide with MolForge

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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-chloropyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-chloropyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide (CID 126622916) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-chloropyrazin-2-yl)-4-fluoropyrrolidine-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-chloropyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-chloropyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cncc(Cl)n2)c2ccc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-chloropyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is JVVBFESEDAGYIM-XLIONFOSSA-N. The full InChI is InChI=1S/C25H22ClFN8O3/c1-13(36)24-18-5-15(16-7-29-14(2)30-8-16)3-4-19(18)35(33-24)12-23(37)34-11-17(27)6-20(34)25(38)32-22-10-28-9-21(26)31-22/h3-5,7-10,17,20H,6,11-12H2,1-2H3,(H,31,32,38)/t17-,20+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-chloropyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-chloropyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 536.96 g/mol, XLogP of 3.03, 6 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-chloropyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126622916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).