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

C28H22BrF2N9O3 — CID 126642830

IUPAC(2S,4R)-1-[2-[3-acetyl-5-[1-(5-fluoropyrimidin-2-yl)pyrazol-4-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(-c3cnn(-c4ncc(F)cn4)c3)cc12
InChIInChI=1S/C28H22BrF2N9O3/c1-15(41)26-20-7-16(17-9-34-40(12-17)28-32-10-19(31)11-33-28)5-6-21(20)39(37-26)14-25(42)38-13-18(30)8-22(38)27(43)36-24-4-2-3-23(29)35-24/h2-7,9-12,18,22H,8,13-14H2,1H3,(H,35,36,43)/t18-,22+/m1/s1
InChIKeyWOFVUHHNZXMURH-GCJKJVERSA-N
MW650.44 g/mol
LogP3.76
Rot. Bonds7

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

(2S,4R)-1-[2-[3-acetyl-5-[1-(5-fluoropyrimidin-2-yl)pyrazol-4-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126642830) has the molecular formula C28H22BrF2N9O3 and a molecular weight of 650.44 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-[1-(5-fluoropyrimidin-2-yl)pyrazol-4-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-[1-(5-fluoropyrimidin-2-yl)pyrazol-4-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID126642830
Molecular FormulaC28H22BrF2N9O3
Molecular Weight650.44 g/mol
Exact Mass649.10
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-[1-(5-fluoropyrimidin-2-yl)pyrazol-4-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(-c3cnn(-c4ncc(F)cn4)c3)cc12
InChIInChI=1S/C28H22BrF2N9O3/c1-15(41)26-20-7-16(17-9-34-40(12-17)28-32-10-19(31)11-33-28)5-6-21(20)39(37-26)14-25(42)38-13-18(30)8-22(38)27(43)36-24-4-2-3-23(29)35-24/h2-7,9-12,18,22H,8,13-14H2,1H3,(H,35,36,43)/t18-,22+/m1/s1
InChIKeyWOFVUHHNZXMURH-GCJKJVERSA-N
XLogP3.76
TPSA140.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.44
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-[1-(5-fluoropyrimidin-2-yl)pyrazol-4-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-[1-(5-fluoropyrimidin-2-yl)pyrazol-4-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 126642830) is (2S,4R)-1-[2-[3-acetyl-5-[1-(5-fluoropyrimidin-2-yl)pyrazol-4-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-[1-(5-fluoropyrimidin-2-yl)pyrazol-4-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-[1-(5-fluoropyrimidin-2-yl)pyrazol-4-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(-c3cnn(-c4ncc(F)cn4)c3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-[1-(5-fluoropyrimidin-2-yl)pyrazol-4-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is WOFVUHHNZXMURH-GCJKJVERSA-N. The full InChI is InChI=1S/C28H22BrF2N9O3/c1-15(41)26-20-7-16(17-9-34-40(12-17)28-32-10-19(31)11-33-28)5-6-21(20)39(37-26)14-25(42)38-13-18(30)8-22(38)27(43)36-24-4-2-3-23(29)35-24/h2-7,9-12,18,22H,8,13-14H2,1H3,(H,35,36,43)/t18-,22+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-[1-(5-fluoropyrimidin-2-yl)pyrazol-4-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-[1-(5-fluoropyrimidin-2-yl)pyrazol-4-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 650.44 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-[1-(5-fluoropyrimidin-2-yl)pyrazol-4-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126642830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).