2-[4-[[2-(1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]methyl]phenoxy]-3-fluorobenzamide

C23H25FN4O2 — CID 175807300

IUPAC2-[4-[[2-(1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]methyl]phenoxy]-3-fluorobenzamide
SMILESCc1nn(C)cc1C1CCCN1Cc1ccc(Oc2c(F)cccc2C(N)=O)cc1
InChIInChI=1S/C23H25FN4O2/c1-15-19(14-27(2)26-15)21-7-4-12-28(21)13-16-8-10-17(11-9-16)30-22-18(23(25)29)5-3-6-20(22)24/h3,5-6,8-11,14,21H,4,7,12-13H2,1-2H3,(H2,25,29)
InChIKeyUKCOGPIWVVXRAT-UHFFFAOYSA-N
MW408.48 g/mol
LogP4.10
Rot. Bonds6

About 2-[4-[[2-(1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]methyl]phenoxy]-3-fluorobenzamide

2-[4-[[2-(1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]methyl]phenoxy]-3-fluorobenzamide (PubChem CID 175807300) has the molecular formula C23H25FN4O2 and a molecular weight of 408.48 g/mol. Its IUPAC name is 2-[4-[[2-(1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]methyl]phenoxy]-3-fluorobenzamide.

Molecular Properties

Compound Name2-[4-[[2-(1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]methyl]phenoxy]-3-fluorobenzamide
PubChem CID175807300
Molecular FormulaC23H25FN4O2
Molecular Weight408.48 g/mol
Exact Mass408.20
IUPAC Name2-[4-[[2-(1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]methyl]phenoxy]-3-fluorobenzamide
SMILESCc1nn(C)cc1C1CCCN1Cc1ccc(Oc2c(F)cccc2C(N)=O)cc1
InChIInChI=1S/C23H25FN4O2/c1-15-19(14-27(2)26-15)21-7-4-12-28(21)13-16-8-10-17(11-9-16)30-22-18(23(25)29)5-3-6-20(22)24/h3,5-6,8-11,14,21H,4,7,12-13H2,1-2H3,(H2,25,29)
InChIKeyUKCOGPIWVVXRAT-UHFFFAOYSA-N
XLogP4.10
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[2-(3-methoxy-1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]phenoxy]benzamide
CID 175807262
2-[4-[[(2S)-2-(5-methyl-1,2,4-thiadiazol-3-yl)pyrrolidin-1-yl]methyl]phenoxy]benzamide
CID 175807312
4-[4-[[(2R)-2-(1,5-dimethylpyrazol-4-yl)pyrrolidin-1-yl]methyl]phenoxy]benzamide
CID 175807196
4-[4-[[2-(2,5-dimethyltriazol-4-yl)pyrrolidin-1-yl]methyl]-2-fluorophenoxy]benzamide
CID 134540621
3-(18F)fluoro-4-[4-[[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]methyl]phenoxy](18F)benzamide
CID 134819949
2-(2-chloro-6-methoxyphenyl)-1-[2-(1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 136531704
1-[4-[4-[[(2S)-2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]phenoxy]-3-fluorophenyl]ethanone
CID 170198381
2-[1-[(1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-6-(4-fluorophenoxy)pyrazine
CID 110270220
4-[[2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]benzamide
CID 17455487
4-[[(2R)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl]benzamide
CID 94026641
4-[[(2R)-2-phenylpyrrolidin-1-yl]methyl]benzamide
CID 51476383
2-[4-[[2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 110104492

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]methyl]phenoxy]-3-fluorobenzamide?
The IUPAC name of 2-[4-[[2-(1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]methyl]phenoxy]-3-fluorobenzamide (CID 175807300) is 2-[4-[[2-(1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]methyl]phenoxy]-3-fluorobenzamide.
What is the SMILES notation for 2-[4-[[2-(1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]methyl]phenoxy]-3-fluorobenzamide?
The canonical SMILES for 2-[4-[[2-(1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]methyl]phenoxy]-3-fluorobenzamide is Cc1nn(C)cc1C1CCCN1Cc1ccc(Oc2c(F)cccc2C(N)=O)cc1.
What is the InChIKey of 2-[4-[[2-(1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]methyl]phenoxy]-3-fluorobenzamide?
The InChIKey is UKCOGPIWVVXRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O2/c1-15-19(14-27(2)26-15)21-7-4-12-28(21)13-16-8-10-17(11-9-16)30-22-18(23(25)29)5-3-6-20(22)24/h3,5-6,8-11,14,21H,4,7,12-13H2,1-2H3,(H2,25,29).
What are the key properties of 2-[4-[[2-(1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]methyl]phenoxy]-3-fluorobenzamide?
2-[4-[[2-(1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]methyl]phenoxy]-3-fluorobenzamide has a molecular weight of 408.48 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]methyl]phenoxy]-3-fluorobenzamide is sourced from PubChem (CID 175807300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).