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

C29H26BrFN8O3 — CID 126643427

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cc(C)cc(Br)n2)c2ccc(-c3cnc4cc(C)nn4c3)cc12
InChIInChI=1S/C29H26BrFN8O3/c1-15-6-24(30)33-25(7-15)34-29(42)23-10-20(31)13-37(23)27(41)14-38-22-5-4-18(9-21(22)28(36-38)17(3)40)19-11-32-26-8-16(2)35-39(26)12-19/h4-9,11-12,20,23H,10,13-14H2,1-3H3,(H,33,34,42)/t20-,23+/m1/s1
InChIKeyCRUCUPJRLYPVLT-OFNKIYASSA-N
MW633.48 g/mol
LogP4.30
Rot. Bonds6

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

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126643427) 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-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID126643427
Molecular FormulaC29H26BrFN8O3
Molecular Weight633.48 g/mol
Exact Mass632.13
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cc(C)cc(Br)n2)c2ccc(-c3cnc4cc(C)nn4c3)cc12
InChIInChI=1S/C29H26BrFN8O3/c1-15-6-24(30)33-25(7-15)34-29(42)23-10-20(31)13-37(23)27(41)14-38-22-5-4-18(9-21(22)28(36-38)17(3)40)19-11-32-26-8-16(2)35-39(26)12-19/h4-9,11-12,20,23H,10,13-14H2,1-3H3,(H,33,34,42)/t20-,23+/m1/s1
InChIKeyCRUCUPJRLYPVLT-OFNKIYASSA-N
XLogP4.30
TPSA127.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.48
LogP ≤ 54.30
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-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 126643427) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cc(C)cc(Br)n2)c2ccc(-c3cnc4cc(C)nn4c3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is CRUCUPJRLYPVLT-OFNKIYASSA-N. The full InChI is InChI=1S/C29H26BrFN8O3/c1-15-6-24(30)33-25(7-15)34-29(42)23-10-20(31)13-37(23)27(41)14-38-22-5-4-18(9-21(22)28(36-38)17(3)40)19-11-32-26-8-16(2)35-39(26)12-19/h4-9,11-12,20,23H,10,13-14H2,1-3H3,(H,33,34,42)/t20-,23+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 633.48 g/mol, XLogP of 4.30, 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-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126643427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).