(2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoro-1-[2-[5-(2-methylpyrimidin-5-yl)-3-(2-oxopropyl)indazol-1-yl]acetyl]pyrrolidine-2-carboxamide

C27H25BrFN7O3 — CID 126624026

IUPAC(2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoro-1-[2-[5-(2-methylpyrimidin-5-yl)-3-(2-oxopropyl)indazol-1-yl]acetyl]pyrrolidine-2-carboxamide
SMILESCC(=O)Cc1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C27H25BrFN7O3/c1-15(37)8-21-20-9-17(18-11-30-16(2)31-12-18)6-7-22(20)36(34-21)14-26(38)35-13-19(29)10-23(35)27(39)33-25-5-3-4-24(28)32-25/h3-7,9,11-12,19,23H,8,10,13-14H2,1-2H3,(H,32,33,39)/t19-,23+/m1/s1
InChIKeyZYLDYDKNCZBDMX-XXBNENTESA-N
MW594.45 g/mol
LogP3.67
Rot. Bonds7

About (2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoro-1-[2-[5-(2-methylpyrimidin-5-yl)-3-(2-oxopropyl)indazol-1-yl]acetyl]pyrrolidine-2-carboxamide

(2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoro-1-[2-[5-(2-methylpyrimidin-5-yl)-3-(2-oxopropyl)indazol-1-yl]acetyl]pyrrolidine-2-carboxamide (PubChem CID 126624026) has the molecular formula C27H25BrFN7O3 and a molecular weight of 594.45 g/mol. Its IUPAC name is (2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoro-1-[2-[5-(2-methylpyrimidin-5-yl)-3-(2-oxopropyl)indazol-1-yl]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoro-1-[2-[5-(2-methylpyrimidin-5-yl)-3-(2-oxopropyl)indazol-1-yl]acetyl]pyrrolidine-2-carboxamide
PubChem CID126624026
Molecular FormulaC27H25BrFN7O3
Molecular Weight594.45 g/mol
Exact Mass593.12
IUPAC Name(2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoro-1-[2-[5-(2-methylpyrimidin-5-yl)-3-(2-oxopropyl)indazol-1-yl]acetyl]pyrrolidine-2-carboxamide
SMILESCC(=O)Cc1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C27H25BrFN7O3/c1-15(37)8-21-20-9-17(18-11-30-16(2)31-12-18)6-7-22(20)36(34-21)14-26(38)35-13-19(29)10-23(35)27(39)33-25-5-3-4-24(28)32-25/h3-7,9,11-12,19,23H,8,10,13-14H2,1-2H3,(H,32,33,39)/t19-,23+/m1/s1
InChIKeyZYLDYDKNCZBDMX-XXBNENTESA-N
XLogP3.67
TPSA122.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.45
LogP ≤ 53.67
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)-N-(6-bromo-2-pyridinyl)-4-fluoro-1-[2-[5-(2-methylpyrimidin-5-yl)-3-(2-oxopropyl)indazol-1-yl]acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoro-1-[2-[5-(2-methylpyrimidin-5-yl)-3-(2-oxopropyl)indazol-1-yl]acetyl]pyrrolidine-2-carboxamide (CID 126624026) is (2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoro-1-[2-[5-(2-methylpyrimidin-5-yl)-3-(2-oxopropyl)indazol-1-yl]acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoro-1-[2-[5-(2-methylpyrimidin-5-yl)-3-(2-oxopropyl)indazol-1-yl]acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoro-1-[2-[5-(2-methylpyrimidin-5-yl)-3-(2-oxopropyl)indazol-1-yl]acetyl]pyrrolidine-2-carboxamide is CC(=O)Cc1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoro-1-[2-[5-(2-methylpyrimidin-5-yl)-3-(2-oxopropyl)indazol-1-yl]acetyl]pyrrolidine-2-carboxamide?
The InChIKey is ZYLDYDKNCZBDMX-XXBNENTESA-N. The full InChI is InChI=1S/C27H25BrFN7O3/c1-15(37)8-21-20-9-17(18-11-30-16(2)31-12-18)6-7-22(20)36(34-21)14-26(38)35-13-19(29)10-23(35)27(39)33-25-5-3-4-24(28)32-25/h3-7,9,11-12,19,23H,8,10,13-14H2,1-2H3,(H,32,33,39)/t19-,23+/m1/s1.
What are the key properties of (2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoro-1-[2-[5-(2-methylpyrimidin-5-yl)-3-(2-oxopropyl)indazol-1-yl]acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoro-1-[2-[5-(2-methylpyrimidin-5-yl)-3-(2-oxopropyl)indazol-1-yl]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 594.45 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoro-1-[2-[5-(2-methylpyrimidin-5-yl)-3-(2-oxopropyl)indazol-1-yl]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126624026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).