(2S,4R)-1-[2-[3-acetyl-5-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-methylpyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide

C30H27BrFN9O3 — CID 126643011

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-methylpyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cnc(C)c(Br)n2)c2ccc(-c3cnc4cc(C5CC5)nn4c3)cc12
InChIInChI=1S/C30H27BrFN9O3/c1-15-29(31)35-25(11-33-15)36-30(44)24-8-20(32)13-39(24)27(43)14-40-23-6-5-18(7-21(23)28(38-40)16(2)42)19-10-34-26-9-22(17-3-4-17)37-41(26)12-19/h5-7,9-12,17,20,24H,3-4,8,13-14H2,1-2H3,(H,35,36,44)/t20-,24+/m1/s1
InChIKeyBERLHTHNDDKSCG-YKSBVNFPSA-N
MW660.51 g/mol
LogP4.26
Rot. Bonds7

About (2S,4R)-1-[2-[3-acetyl-5-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-methylpyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-methylpyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126643011) has the molecular formula C30H27BrFN9O3 and a molecular weight of 660.51 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-methylpyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-methylpyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID126643011
Molecular FormulaC30H27BrFN9O3
Molecular Weight660.51 g/mol
Exact Mass659.14
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-methylpyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cnc(C)c(Br)n2)c2ccc(-c3cnc4cc(C5CC5)nn4c3)cc12
InChIInChI=1S/C30H27BrFN9O3/c1-15-29(31)35-25(11-33-15)36-30(44)24-8-20(32)13-39(24)27(43)14-40-23-6-5-18(7-21(23)28(38-40)16(2)42)19-10-34-26-9-22(17-3-4-17)37-41(26)12-19/h5-7,9-12,17,20,24H,3-4,8,13-14H2,1-2H3,(H,35,36,44)/t20-,24+/m1/s1
InChIKeyBERLHTHNDDKSCG-YKSBVNFPSA-N
XLogP4.26
TPSA140.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.51
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (2S,4R)-1-[2-[3-acetyl-5-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-methylpyrazin-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-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-methylpyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-methylpyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide (CID 126643011) is (2S,4R)-1-[2-[3-acetyl-5-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-methylpyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-methylpyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-methylpyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cnc(C)c(Br)n2)c2ccc(-c3cnc4cc(C5CC5)nn4c3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-methylpyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is BERLHTHNDDKSCG-YKSBVNFPSA-N. The full InChI is InChI=1S/C30H27BrFN9O3/c1-15-29(31)35-25(11-33-15)36-30(44)24-8-20(32)13-39(24)27(43)14-40-23-6-5-18(7-21(23)28(38-40)16(2)42)19-10-34-26-9-22(17-3-4-17)37-41(26)12-19/h5-7,9-12,17,20,24H,3-4,8,13-14H2,1-2H3,(H,35,36,44)/t20-,24+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-methylpyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-methylpyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 660.51 g/mol, XLogP of 4.26, 7 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-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-methylpyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126643011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).