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

C25H25BrFN5O5 — CID 126618375

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(oxolan-3-yloxy)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(OC3CCOC3)cc12
InChIInChI=1S/C25H25BrFN5O5/c1-14(33)24-18-10-16(37-17-7-8-36-13-17)5-6-19(18)32(30-24)12-23(34)31-11-15(27)9-20(31)25(35)29-22-4-2-3-21(26)28-22/h2-6,10,15,17,20H,7-9,11-13H2,1H3,(H,28,29,35)/t15-,17?,20+/m1/s1
InChIKeyHSSXJDLACDQCAX-GZRWEBKMSA-N
MW574.41 g/mol
LogP3.14
Rot. Bonds7

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

(2S,4R)-1-[2-[3-acetyl-5-(oxolan-3-yloxy)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126618375) has the molecular formula C25H25BrFN5O5 and a molecular weight of 574.41 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(oxolan-3-yloxy)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(oxolan-3-yloxy)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID126618375
Molecular FormulaC25H25BrFN5O5
Molecular Weight574.41 g/mol
Exact Mass573.10
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(oxolan-3-yloxy)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(OC3CCOC3)cc12
InChIInChI=1S/C25H25BrFN5O5/c1-14(33)24-18-10-16(37-17-7-8-36-13-17)5-6-19(18)32(30-24)12-23(34)31-11-15(27)9-20(31)25(35)29-22-4-2-3-21(26)28-22/h2-6,10,15,17,20H,7-9,11-13H2,1H3,(H,28,29,35)/t15-,17?,20+/m1/s1
InChIKeyHSSXJDLACDQCAX-GZRWEBKMSA-N
XLogP3.14
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.41
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(oxolan-3-yloxy)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(oxolan-3-yloxy)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 126618375) is (2S,4R)-1-[2-[3-acetyl-5-(oxolan-3-yloxy)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-(oxolan-3-yloxy)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(oxolan-3-yloxy)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(OC3CCOC3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(oxolan-3-yloxy)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is HSSXJDLACDQCAX-GZRWEBKMSA-N. The full InChI is InChI=1S/C25H25BrFN5O5/c1-14(33)24-18-10-16(37-17-7-8-36-13-17)5-6-19(18)32(30-24)12-23(34)31-11-15(27)9-20(31)25(35)29-22-4-2-3-21(26)28-22/h2-6,10,15,17,20H,7-9,11-13H2,1H3,(H,28,29,35)/t15-,17?,20+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(oxolan-3-yloxy)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(oxolan-3-yloxy)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 574.41 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-(oxolan-3-yloxy)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126618375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).