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

C29H23BrFN7O3 — CID 126642864

IUPAC(2S,4R)-1-[2-(3-acetyl-5-quinazolin-6-ylindazol-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(-c3ccc4ncncc4c3)cc12
InChIInChI=1S/C29H23BrFN7O3/c1-16(39)28-21-10-18(17-5-7-22-19(9-17)12-32-15-33-22)6-8-23(21)38(36-28)14-27(40)37-13-20(31)11-24(37)29(41)35-26-4-2-3-25(30)34-26/h2-10,12,15,20,24H,11,13-14H2,1H3,(H,34,35,41)/t20-,24+/m1/s1
InChIKeyMZSBNMRTRXFHAI-YKSBVNFPSA-N
MW616.45 g/mol
LogP4.58
Rot. Bonds6

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

(2S,4R)-1-[2-(3-acetyl-5-quinazolin-6-ylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126642864) has the molecular formula C29H23BrFN7O3 and a molecular weight of 616.45 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3-acetyl-5-quinazolin-6-ylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(3-acetyl-5-quinazolin-6-ylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID126642864
Molecular FormulaC29H23BrFN7O3
Molecular Weight616.45 g/mol
Exact Mass615.10
IUPAC Name(2S,4R)-1-[2-(3-acetyl-5-quinazolin-6-ylindazol-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(-c3ccc4ncncc4c3)cc12
InChIInChI=1S/C29H23BrFN7O3/c1-16(39)28-21-10-18(17-5-7-22-19(9-17)12-32-15-33-22)6-8-23(21)38(36-28)14-27(40)37-13-20(31)11-24(37)29(41)35-26-4-2-3-25(30)34-26/h2-10,12,15,20,24H,11,13-14H2,1H3,(H,34,35,41)/t20-,24+/m1/s1
InChIKeyMZSBNMRTRXFHAI-YKSBVNFPSA-N
XLogP4.58
TPSA122.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.45
LogP ≤ 54.58
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-quinazolin-6-ylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(3-acetyl-5-quinazolin-6-ylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 126642864) is (2S,4R)-1-[2-(3-acetyl-5-quinazolin-6-ylindazol-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-quinazolin-6-ylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(3-acetyl-5-quinazolin-6-ylindazol-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(-c3ccc4ncncc4c3)cc12.
What is the InChIKey of (2S,4R)-1-[2-(3-acetyl-5-quinazolin-6-ylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is MZSBNMRTRXFHAI-YKSBVNFPSA-N. The full InChI is InChI=1S/C29H23BrFN7O3/c1-16(39)28-21-10-18(17-5-7-22-19(9-17)12-32-15-33-22)6-8-23(21)38(36-28)14-27(40)37-13-20(31)11-24(37)29(41)35-26-4-2-3-25(30)34-26/h2-10,12,15,20,24H,11,13-14H2,1H3,(H,34,35,41)/t20-,24+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(3-acetyl-5-quinazolin-6-ylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(3-acetyl-5-quinazolin-6-ylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 616.45 g/mol, XLogP of 4.58, 6 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-quinazolin-6-ylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126642864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).