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

C28H26BrFN8O3 — CID 126623505

IUPAC(2S,4R)-1-[2-[3-acetyl-5-[2-(cyclopropylamino)pyrimidin-5-yl]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(-c3cnc(NC4CC4)nc3)cc12
InChIInChI=1S/C28H26BrFN8O3/c1-15(39)26-20-9-16(17-11-31-28(32-12-17)33-19-6-7-19)5-8-21(20)38(36-26)14-25(40)37-13-18(30)10-22(37)27(41)35-24-4-2-3-23(29)34-24/h2-5,8-9,11-12,18-19,22H,6-7,10,13-14H2,1H3,(H,31,32,33)(H,34,35,41)/t18-,22+/m1/s1
InChIKeyDHSFVQZKOIYOOI-GCJKJVERSA-N
MW621.47 g/mol
LogP4.01
Rot. Bonds8

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

(2S,4R)-1-[2-[3-acetyl-5-[2-(cyclopropylamino)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126623505) has the molecular formula C28H26BrFN8O3 and a molecular weight of 621.47 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-[2-(cyclopropylamino)pyrimidin-5-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-(cyclopropylamino)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID126623505
Molecular FormulaC28H26BrFN8O3
Molecular Weight621.47 g/mol
Exact Mass620.13
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-[2-(cyclopropylamino)pyrimidin-5-yl]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(-c3cnc(NC4CC4)nc3)cc12
InChIInChI=1S/C28H26BrFN8O3/c1-15(39)26-20-9-16(17-11-31-28(32-12-17)33-19-6-7-19)5-8-21(20)38(36-26)14-25(40)37-13-18(30)10-22(37)27(41)35-24-4-2-3-23(29)34-24/h2-5,8-9,11-12,18-19,22H,6-7,10,13-14H2,1H3,(H,31,32,33)(H,34,35,41)/t18-,22+/m1/s1
InChIKeyDHSFVQZKOIYOOI-GCJKJVERSA-N
XLogP4.01
TPSA135.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.47
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (2S,4R)-1-[2-[3-acetyl-5-[2-(cyclopropylamino)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-[2-(cyclopropylamino)pyrimidin-5-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-(cyclopropylamino)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 126623505) is (2S,4R)-1-[2-[3-acetyl-5-[2-(cyclopropylamino)pyrimidin-5-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-(cyclopropylamino)pyrimidin-5-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-(cyclopropylamino)pyrimidin-5-yl]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(-c3cnc(NC4CC4)nc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-[2-(cyclopropylamino)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is DHSFVQZKOIYOOI-GCJKJVERSA-N. The full InChI is InChI=1S/C28H26BrFN8O3/c1-15(39)26-20-9-16(17-11-31-28(32-12-17)33-19-6-7-19)5-8-21(20)38(36-26)14-25(40)37-13-18(30)10-22(37)27(41)35-24-4-2-3-23(29)34-24/h2-5,8-9,11-12,18-19,22H,6-7,10,13-14H2,1H3,(H,31,32,33)(H,34,35,41)/t18-,22+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-[2-(cyclopropylamino)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-[2-(cyclopropylamino)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 621.47 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 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-(cyclopropylamino)pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126623505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).