[3-(3,4-difluoro-5-methoxyphenyl)pyrrolidin-1-yl]-(3-methyl-4,5,6,7-tetrahydro-2H-indazol-5-yl)methanone

C20H23F2N3O2 — CID 166300079

IUPAC[3-(3,4-difluoro-5-methoxyphenyl)pyrrolidin-1-yl]-(3-methyl-4,5,6,7-tetrahydro-2H-indazol-5-yl)methanone
SMILESCOc1cc(C2CCN(C(=O)C3CCc4n[nH]c(C)c4C3)C2)cc(F)c1F
InChIInChI=1S/C20H23F2N3O2/c1-11-15-7-12(3-4-17(15)24-23-11)20(26)25-6-5-13(10-25)14-8-16(21)19(22)18(9-14)27-2/h8-9,12-13H,3-7,10H2,1-2H3,(H,23,24)
InChIKeyJKOZOSZQDVEBSE-UHFFFAOYSA-N
MW375.42 g/mol
LogP3.13
Rot. Bonds3

About [3-(3,4-difluoro-5-methoxyphenyl)pyrrolidin-1-yl]-(3-methyl-4,5,6,7-tetrahydro-2H-indazol-5-yl)methanone

[3-(3,4-difluoro-5-methoxyphenyl)pyrrolidin-1-yl]-(3-methyl-4,5,6,7-tetrahydro-2H-indazol-5-yl)methanone (PubChem CID 166300079) has the molecular formula C20H23F2N3O2 and a molecular weight of 375.42 g/mol. Its IUPAC name is [3-(3,4-difluoro-5-methoxyphenyl)pyrrolidin-1-yl]-(3-methyl-4,5,6,7-tetrahydro-2H-indazol-5-yl)methanone.

Molecular Properties

Compound Name[3-(3,4-difluoro-5-methoxyphenyl)pyrrolidin-1-yl]-(3-methyl-4,5,6,7-tetrahydro-2H-indazol-5-yl)methanone
PubChem CID166300079
Molecular FormulaC20H23F2N3O2
Molecular Weight375.42 g/mol
Exact Mass375.18
IUPAC Name[3-(3,4-difluoro-5-methoxyphenyl)pyrrolidin-1-yl]-(3-methyl-4,5,6,7-tetrahydro-2H-indazol-5-yl)methanone
SMILESCOc1cc(C2CCN(C(=O)C3CCc4n[nH]c(C)c4C3)C2)cc(F)c1F
InChIInChI=1S/C20H23F2N3O2/c1-11-15-7-12(3-4-17(15)24-23-11)20(26)25-6-5-13(10-25)14-8-16(21)19(22)18(9-14)27-2/h8-9,12-13H,3-7,10H2,1-2H3,(H,23,24)
InChIKeyJKOZOSZQDVEBSE-UHFFFAOYSA-N
XLogP3.13
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(3,4-difluoro-5-methoxyphenyl)pyrrolidin-1-yl]-(3-methyl-4,5,6,7-tetrahydro-2H-indazol-5-yl)methanone?
The IUPAC name of [3-(3,4-difluoro-5-methoxyphenyl)pyrrolidin-1-yl]-(3-methyl-4,5,6,7-tetrahydro-2H-indazol-5-yl)methanone (CID 166300079) is [3-(3,4-difluoro-5-methoxyphenyl)pyrrolidin-1-yl]-(3-methyl-4,5,6,7-tetrahydro-2H-indazol-5-yl)methanone.
What is the SMILES notation for [3-(3,4-difluoro-5-methoxyphenyl)pyrrolidin-1-yl]-(3-methyl-4,5,6,7-tetrahydro-2H-indazol-5-yl)methanone?
The canonical SMILES for [3-(3,4-difluoro-5-methoxyphenyl)pyrrolidin-1-yl]-(3-methyl-4,5,6,7-tetrahydro-2H-indazol-5-yl)methanone is COc1cc(C2CCN(C(=O)C3CCc4n[nH]c(C)c4C3)C2)cc(F)c1F.
What is the InChIKey of [3-(3,4-difluoro-5-methoxyphenyl)pyrrolidin-1-yl]-(3-methyl-4,5,6,7-tetrahydro-2H-indazol-5-yl)methanone?
The InChIKey is JKOZOSZQDVEBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3O2/c1-11-15-7-12(3-4-17(15)24-23-11)20(26)25-6-5-13(10-25)14-8-16(21)19(22)18(9-14)27-2/h8-9,12-13H,3-7,10H2,1-2H3,(H,23,24).
What are the key properties of [3-(3,4-difluoro-5-methoxyphenyl)pyrrolidin-1-yl]-(3-methyl-4,5,6,7-tetrahydro-2H-indazol-5-yl)methanone?
[3-(3,4-difluoro-5-methoxyphenyl)pyrrolidin-1-yl]-(3-methyl-4,5,6,7-tetrahydro-2H-indazol-5-yl)methanone has a molecular weight of 375.42 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-difluoro-5-methoxyphenyl)pyrrolidin-1-yl]-(3-methyl-4,5,6,7-tetrahydro-2H-indazol-5-yl)methanone is sourced from PubChem (CID 166300079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).