(2S,4R)-1-[2-[3-acetyl-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide

C27H23BrFN9O3 — CID 126643392

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cncc(Br)n2)c2ccc(-c3ccc4nc(C)nn4c3)cc12
InChIInChI=1S/C27H23BrFN9O3/c1-14(39)26-19-7-16(17-4-6-24-31-15(2)34-38(24)11-17)3-5-20(19)37(35-26)13-25(40)36-12-18(29)8-21(36)27(41)33-23-10-30-9-22(28)32-23/h3-7,9-11,18,21H,8,12-13H2,1-2H3,(H,32,33,41)/t18-,21+/m1/s1
InChIKeyMFNAIRRAUQRRKR-NQIIRXRSSA-N
MW620.44 g/mol
LogP3.39
Rot. Bonds6

About (2S,4R)-1-[2-[3-acetyl-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126643392) has the molecular formula C27H23BrFN9O3 and a molecular weight of 620.44 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID126643392
Molecular FormulaC27H23BrFN9O3
Molecular Weight620.44 g/mol
Exact Mass619.11
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cncc(Br)n2)c2ccc(-c3ccc4nc(C)nn4c3)cc12
InChIInChI=1S/C27H23BrFN9O3/c1-14(39)26-19-7-16(17-4-6-24-31-15(2)34-38(24)11-17)3-5-20(19)37(35-26)13-25(40)36-12-18(29)8-21(36)27(41)33-23-10-30-9-22(28)32-23/h3-7,9-11,18,21H,8,12-13H2,1-2H3,(H,32,33,41)/t18-,21+/m1/s1
InChIKeyMFNAIRRAUQRRKR-NQIIRXRSSA-N
XLogP3.39
TPSA140.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.44
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide (CID 126643392) is (2S,4R)-1-[2-[3-acetyl-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cncc(Br)n2)c2ccc(-c3ccc4nc(C)nn4c3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is MFNAIRRAUQRRKR-NQIIRXRSSA-N. The full InChI is InChI=1S/C27H23BrFN9O3/c1-14(39)26-19-7-16(17-4-6-24-31-15(2)34-38(24)11-17)3-5-20(19)37(35-26)13-25(40)36-12-18(29)8-21(36)27(41)33-23-10-30-9-22(28)32-23/h3-7,9-11,18,21H,8,12-13H2,1-2H3,(H,32,33,41)/t18-,21+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 620.44 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126643392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).