N-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-4-fluoro-3-methylbenzamide

C24H25F3N4O2 — CID 11612278

IUPACN-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-4-fluoro-3-methylbenzamide
SMILESCc1cc(C(=O)Nc2ccc(OCCN3CCC(F)(F)C3)c(-c3ccnn3C)c2)ccc1F
InChIInChI=1S/C24H25F3N4O2/c1-16-13-17(3-5-20(16)25)23(32)29-18-4-6-22(19(14-18)21-7-9-28-30(21)2)33-12-11-31-10-8-24(26,27)15-31/h3-7,9,13-14H,8,10-12,15H2,1-2H3,(H,29,32)
InChIKeySIUXBYBGJLREKE-UHFFFAOYSA-N
MW458.48 g/mol
LogP4.51
Rot. Bonds7

About N-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-4-fluoro-3-methylbenzamide

N-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-4-fluoro-3-methylbenzamide (PubChem CID 11612278) has the molecular formula C24H25F3N4O2 and a molecular weight of 458.48 g/mol. Its IUPAC name is N-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-4-fluoro-3-methylbenzamide.

Molecular Properties

Compound NameN-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-4-fluoro-3-methylbenzamide
PubChem CID11612278
Molecular FormulaC24H25F3N4O2
Molecular Weight458.48 g/mol
Exact Mass458.19
IUPAC NameN-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-4-fluoro-3-methylbenzamide
SMILESCc1cc(C(=O)Nc2ccc(OCCN3CCC(F)(F)C3)c(-c3ccnn3C)c2)ccc1F
InChIInChI=1S/C24H25F3N4O2/c1-16-13-17(3-5-20(16)25)23(32)29-18-4-6-22(19(14-18)21-7-9-28-30(21)2)33-12-11-31-10-8-24(26,27)15-31/h3-7,9,13-14H,8,10-12,15H2,1-2H3,(H,29,32)
InChIKeySIUXBYBGJLREKE-UHFFFAOYSA-N
XLogP4.51
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Temanogrel
CID 25177971
1-(3-(4-bromo-1-methyl-1H-pyrazol-5-yl)-4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)-3-(2,4-difluorophenyl)urea
CID 11497283
[3-(2-Methyl-2H-pyrazol-3-yl)-4-(2-pyrrolidin-1-yl-ethoxy)-phenyl]-3-trifluoromethyl-benzamide
CID 11612277
1-(3-fluorophenyl)-3-(3-(1-methyl-1H-pyrazol-5-yl)-4-(2-morpholinoethoxy)phenyl)urea
CID 45486658
1-(3-(1-methyl-1H-pyrazol-5-yl)-4-(2-(piperidin-1-yl)ethoxy)phenyl)-3-(3-(trifluoromethyl)phenyl)urea
CID 45486665
1-(3-(4-bromo-1-methyl-1H-pyrazol-5-yl)-4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)-3-(4-fluorophenyl)urea
CID 45486671
1-(3-fluorophenyl)-3-(3-(1-methyl-1H-pyrazol-5-yl)-4-(2-(piperidin-1-yl)ethoxy)phenyl)urea
CID 45486672
1-(3-(1-methyl-1H-pyrazol-5-yl)-4-(2-(piperidin-1-yl)ethoxy)phenyl)-3-(4-(trifluoromethyl)phenyl)urea
CID 45486696
1-(4-fluorophenyl)-3-(3-(1-methyl-1H-pyrazol-5-yl)-4-(2-(piperidin-1-yl)ethoxy)phenyl)urea
CID 45486713
1-(3,5-difluorophenyl)-3-(3-(1-methyl-1H-pyrazol-5-yl)-4-(2-(piperidin-1-yl)ethoxy)phenyl)urea
CID 45486727
1-(3-(4-chloro-1-methyl-1H-pyrazol-5-yl)-4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)-3-(2,4-difluorophenyl)urea
CID 45486738
N-[3-(4-Chloro-2-methyl-2H-pyrazol-3-yl)-4-(2-morpholin-4-yl-ethoxy)-phenyl]-3-fluoro-benzamide
CID 46833074

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-4-fluoro-3-methylbenzamide?
The IUPAC name of N-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-4-fluoro-3-methylbenzamide (CID 11612278) is N-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-4-fluoro-3-methylbenzamide.
What is the SMILES notation for N-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-4-fluoro-3-methylbenzamide?
The canonical SMILES for N-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-4-fluoro-3-methylbenzamide is Cc1cc(C(=O)Nc2ccc(OCCN3CCC(F)(F)C3)c(-c3ccnn3C)c2)ccc1F.
What is the InChIKey of N-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-4-fluoro-3-methylbenzamide?
The InChIKey is SIUXBYBGJLREKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O2/c1-16-13-17(3-5-20(16)25)23(32)29-18-4-6-22(19(14-18)21-7-9-28-30(21)2)33-12-11-31-10-8-24(26,27)15-31/h3-7,9,13-14H,8,10-12,15H2,1-2H3,(H,29,32).
What are the key properties of N-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-4-fluoro-3-methylbenzamide?
N-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-4-fluoro-3-methylbenzamide has a molecular weight of 458.48 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-4-fluoro-3-methylbenzamide is sourced from PubChem (CID 11612278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).