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

C29H25BrFN9O3 — CID 126623240

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-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(-c3cnc4cc(C5CC5)nn4c3)cc12
InChIInChI=1S/C29H25BrFN9O3/c1-15(41)28-20-6-17(18-9-33-26-8-21(16-2-3-16)36-40(26)12-18)4-5-22(20)39(37-28)14-27(42)38-13-19(31)7-23(38)29(43)35-25-11-32-10-24(30)34-25/h4-6,8-12,16,19,23H,2-3,7,13-14H2,1H3,(H,34,35,43)/t19-,23+/m1/s1
InChIKeyBDTAJFWVXXOPRT-XXBNENTESA-N
MW646.48 g/mol
LogP3.96
Rot. Bonds7

About (2S,4R)-1-[2-[3-acetyl-5-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-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-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126623240) has the molecular formula C29H25BrFN9O3 and a molecular weight of 646.48 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-bromopyrazin-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-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID126623240
Molecular FormulaC29H25BrFN9O3
Molecular Weight646.48 g/mol
Exact Mass645.12
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-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(-c3cnc4cc(C5CC5)nn4c3)cc12
InChIInChI=1S/C29H25BrFN9O3/c1-15(41)28-20-6-17(18-9-33-26-8-21(16-2-3-16)36-40(26)12-18)4-5-22(20)39(37-28)14-27(42)38-13-19(31)7-23(38)29(43)35-25-11-32-10-24(30)34-25/h4-6,8-12,16,19,23H,2-3,7,13-14H2,1H3,(H,34,35,43)/t19-,23+/m1/s1
InChIKeyBDTAJFWVXXOPRT-XXBNENTESA-N
XLogP3.96
TPSA140.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.48
LogP ≤ 53.96
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-bromopyrazin-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-bromopyrazin-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-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide (CID 126623240) is (2S,4R)-1-[2-[3-acetyl-5-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-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-cyclopropylpyrazolo[1,5-a]pyrimidin-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-cyclopropylpyrazolo[1,5-a]pyrimidin-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(-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-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is BDTAJFWVXXOPRT-XXBNENTESA-N. The full InChI is InChI=1S/C29H25BrFN9O3/c1-15(41)28-20-6-17(18-9-33-26-8-21(16-2-3-16)36-40(26)12-18)4-5-22(20)39(37-28)14-27(42)38-13-19(31)7-23(38)29(43)35-25-11-32-10-24(30)34-25/h4-6,8-12,16,19,23H,2-3,7,13-14H2,1H3,(H,34,35,43)/t19-,23+/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-bromopyrazin-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-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 646.48 g/mol, XLogP of 3.96, 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-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126623240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).