1-[2-(2,4-difluorophenyl)-2-hydroxyacetyl]-N-(1H-indazol-5-yl)pyrrolidine-3-carboxamide

C20H18F2N4O3 — CID 117073864

IUPAC1-[2-(2,4-difluorophenyl)-2-hydroxyacetyl]-N-(1H-indazol-5-yl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc2[nH]ncc2c1)C1CCN(C(=O)C(O)c2ccc(F)cc2F)C1
InChIInChI=1S/C20H18F2N4O3/c21-13-1-3-15(16(22)8-13)18(27)20(29)26-6-5-11(10-26)19(28)24-14-2-4-17-12(7-14)9-23-25-17/h1-4,7-9,11,18,27H,5-6,10H2,(H,23,25)(H,24,28)
InChIKeyAUWASMUHUPKFPT-UHFFFAOYSA-N
MW400.39 g/mol
LogP2.36
Rot. Bonds4

About 1-[2-(2,4-difluorophenyl)-2-hydroxyacetyl]-N-(1H-indazol-5-yl)pyrrolidine-3-carboxamide

1-[2-(2,4-difluorophenyl)-2-hydroxyacetyl]-N-(1H-indazol-5-yl)pyrrolidine-3-carboxamide (PubChem CID 117073864) has the molecular formula C20H18F2N4O3 and a molecular weight of 400.39 g/mol. Its IUPAC name is 1-[2-(2,4-difluorophenyl)-2-hydroxyacetyl]-N-(1H-indazol-5-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-(2,4-difluorophenyl)-2-hydroxyacetyl]-N-(1H-indazol-5-yl)pyrrolidine-3-carboxamide
PubChem CID117073864
Molecular FormulaC20H18F2N4O3
Molecular Weight400.39 g/mol
Exact Mass400.13
IUPAC Name1-[2-(2,4-difluorophenyl)-2-hydroxyacetyl]-N-(1H-indazol-5-yl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc2[nH]ncc2c1)C1CCN(C(=O)C(O)c2ccc(F)cc2F)C1
InChIInChI=1S/C20H18F2N4O3/c21-13-1-3-15(16(22)8-13)18(27)20(29)26-6-5-11(10-26)19(28)24-14-2-4-17-12(7-14)9-23-25-17/h1-4,7-9,11,18,27H,5-6,10H2,(H,23,25)(H,24,28)
InChIKeyAUWASMUHUPKFPT-UHFFFAOYSA-N
XLogP2.36
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-difluorophenyl)-2-hydroxyacetyl]-N-(1H-indazol-5-yl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-[2-(2,4-difluorophenyl)-2-hydroxyacetyl]-N-(1H-indazol-5-yl)pyrrolidine-3-carboxamide (CID 117073864) is 1-[2-(2,4-difluorophenyl)-2-hydroxyacetyl]-N-(1H-indazol-5-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[2-(2,4-difluorophenyl)-2-hydroxyacetyl]-N-(1H-indazol-5-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-[2-(2,4-difluorophenyl)-2-hydroxyacetyl]-N-(1H-indazol-5-yl)pyrrolidine-3-carboxamide is O=C(Nc1ccc2[nH]ncc2c1)C1CCN(C(=O)C(O)c2ccc(F)cc2F)C1.
What is the InChIKey of 1-[2-(2,4-difluorophenyl)-2-hydroxyacetyl]-N-(1H-indazol-5-yl)pyrrolidine-3-carboxamide?
The InChIKey is AUWASMUHUPKFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O3/c21-13-1-3-15(16(22)8-13)18(27)20(29)26-6-5-11(10-26)19(28)24-14-2-4-17-12(7-14)9-23-25-17/h1-4,7-9,11,18,27H,5-6,10H2,(H,23,25)(H,24,28).
What are the key properties of 1-[2-(2,4-difluorophenyl)-2-hydroxyacetyl]-N-(1H-indazol-5-yl)pyrrolidine-3-carboxamide?
1-[2-(2,4-difluorophenyl)-2-hydroxyacetyl]-N-(1H-indazol-5-yl)pyrrolidine-3-carboxamide has a molecular weight of 400.39 g/mol, XLogP of 2.36, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-difluorophenyl)-2-hydroxyacetyl]-N-(1H-indazol-5-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 117073864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).