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

C29H26BrFN8O3 — CID 126623457

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-ethylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCCc1cc2ncc(-c3ccc4c(c3)c(C(C)=O)nn4CC(=O)N3C[C@H](F)C[C@H]3C(=O)Nc3cccc(Br)n3)cn2n1
InChIInChI=1S/C29H26BrFN8O3/c1-3-20-11-26-32-12-18(13-39(26)35-20)17-7-8-22-21(9-17)28(16(2)40)36-38(22)15-27(41)37-14-19(31)10-23(37)29(42)34-25-6-4-5-24(30)33-25/h4-9,11-13,19,23H,3,10,14-15H2,1-2H3,(H,33,34,42)/t19-,23+/m1/s1
InChIKeyYJHYGVRHJWKKQZ-XXBNENTESA-N
MW633.48 g/mol
LogP4.25
Rot. Bonds7

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

(2S,4R)-1-[2-[3-acetyl-5-(2-ethylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126623457) has the molecular formula C29H26BrFN8O3 and a molecular weight of 633.48 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-ethylpyrazolo[1,5-a]pyrimidin-6-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-ethylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID126623457
Molecular FormulaC29H26BrFN8O3
Molecular Weight633.48 g/mol
Exact Mass632.13
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-ethylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCCc1cc2ncc(-c3ccc4c(c3)c(C(C)=O)nn4CC(=O)N3C[C@H](F)C[C@H]3C(=O)Nc3cccc(Br)n3)cn2n1
InChIInChI=1S/C29H26BrFN8O3/c1-3-20-11-26-32-12-18(13-39(26)35-20)17-7-8-22-21(9-17)28(16(2)40)36-38(22)15-27(41)37-14-19(31)10-23(37)29(42)34-25-6-4-5-24(30)33-25/h4-9,11-13,19,23H,3,10,14-15H2,1-2H3,(H,33,34,42)/t19-,23+/m1/s1
InChIKeyYJHYGVRHJWKKQZ-XXBNENTESA-N
XLogP4.25
TPSA127.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.48
LogP ≤ 54.25
H-Bond Donors ≤ 51
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-ethylpyrazolo[1,5-a]pyrimidin-6-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-ethylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 126623457) is (2S,4R)-1-[2-[3-acetyl-5-(2-ethylpyrazolo[1,5-a]pyrimidin-6-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-ethylpyrazolo[1,5-a]pyrimidin-6-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-ethylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is CCc1cc2ncc(-c3ccc4c(c3)c(C(C)=O)nn4CC(=O)N3C[C@H](F)C[C@H]3C(=O)Nc3cccc(Br)n3)cn2n1.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-ethylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is YJHYGVRHJWKKQZ-XXBNENTESA-N. The full InChI is InChI=1S/C29H26BrFN8O3/c1-3-20-11-26-32-12-18(13-39(26)35-20)17-7-8-22-21(9-17)28(16(2)40)36-38(22)15-27(41)37-14-19(31)10-23(37)29(42)34-25-6-4-5-24(30)33-25/h4-9,11-13,19,23H,3,10,14-15H2,1-2H3,(H,33,34,42)/t19-,23+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-ethylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-ethylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 633.48 g/mol, XLogP of 4.25, 7 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-ethylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126623457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).