(2S,4R)-1-acetyl-N-[6-fluoro-3-[2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-4-hydroxypyrrolidine-2-carboxamide

C22H20F2N4O3 — CID 91032461

IUPAC(2S,4R)-1-acetyl-N-[6-fluoro-3-[2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(=O)N1C[C@H](O)C[C@H]1C(=O)Nc1cc2c(C=Cc3ccc(F)cc3)n[nH]c2cc1F
InChIInChI=1S/C22H20F2N4O3/c1-12(29)28-11-15(30)8-21(28)22(31)25-20-9-16-18(26-27-19(16)10-17(20)24)7-4-13-2-5-14(23)6-3-13/h2-7,9-10,15,21,30H,8,11H2,1H3,(H,25,31)(H,26,27)/t15-,21+/m1/s1
InChIKeyRXLLXEATEBLKQN-VFNWGFHPSA-N
MW426.42 g/mol
LogP2.93
Rot. Bonds4

About (2S,4R)-1-acetyl-N-[6-fluoro-3-[2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-acetyl-N-[6-fluoro-3-[2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 91032461) has the molecular formula C22H20F2N4O3 and a molecular weight of 426.42 g/mol. Its IUPAC name is (2S,4R)-1-acetyl-N-[6-fluoro-3-[2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-acetyl-N-[6-fluoro-3-[2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID91032461
Molecular FormulaC22H20F2N4O3
Molecular Weight426.42 g/mol
Exact Mass426.15
IUPAC Name(2S,4R)-1-acetyl-N-[6-fluoro-3-[2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(=O)N1C[C@H](O)C[C@H]1C(=O)Nc1cc2c(C=Cc3ccc(F)cc3)n[nH]c2cc1F
InChIInChI=1S/C22H20F2N4O3/c1-12(29)28-11-15(30)8-21(28)22(31)25-20-9-16-18(26-27-19(16)10-17(20)24)7-4-13-2-5-14(23)6-3-13/h2-7,9-10,15,21,30H,8,11H2,1H3,(H,25,31)(H,26,27)/t15-,21+/m1/s1
InChIKeyRXLLXEATEBLKQN-VFNWGFHPSA-N
XLogP2.93
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-acetyl-N-[6-fluoro-3-[2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-acetyl-N-[6-fluoro-3-[2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-4-hydroxypyrrolidine-2-carboxamide (CID 91032461) is (2S,4R)-1-acetyl-N-[6-fluoro-3-[2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-acetyl-N-[6-fluoro-3-[2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-acetyl-N-[6-fluoro-3-[2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-4-hydroxypyrrolidine-2-carboxamide is CC(=O)N1C[C@H](O)C[C@H]1C(=O)Nc1cc2c(C=Cc3ccc(F)cc3)n[nH]c2cc1F.
What is the InChIKey of (2S,4R)-1-acetyl-N-[6-fluoro-3-[2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is RXLLXEATEBLKQN-VFNWGFHPSA-N. The full InChI is InChI=1S/C22H20F2N4O3/c1-12(29)28-11-15(30)8-21(28)22(31)25-20-9-16-18(26-27-19(16)10-17(20)24)7-4-13-2-5-14(23)6-3-13/h2-7,9-10,15,21,30H,8,11H2,1H3,(H,25,31)(H,26,27)/t15-,21+/m1/s1.
What are the key properties of (2S,4R)-1-acetyl-N-[6-fluoro-3-[2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-1-acetyl-N-[6-fluoro-3-[2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 426.42 g/mol, XLogP of 2.93, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-acetyl-N-[6-fluoro-3-[2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 91032461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).