N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide

C23H31FN4O3 — CID 42472264

IUPACN-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
SMILESCCn1nc(C)c(CNC(=O)CC[C@]2(Cc3ccc(OC)cc3F)CCC(=O)N2)c1C
InChIInChI=1S/C23H31FN4O3/c1-5-28-16(3)19(15(2)27-28)14-25-21(29)8-10-23(11-9-22(30)26-23)13-17-6-7-18(31-4)12-20(17)24/h6-7,12H,5,8-11,13-14H2,1-4H3,(H,25,29)(H,26,30)/t23-/m1/s1
InChIKeyMRPXCAFEPHCLLX-HSZRJFAPSA-N
MW430.52 g/mol
LogP2.96
Rot. Bonds9

About N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide

N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide (PubChem CID 42472264) has the molecular formula C23H31FN4O3 and a molecular weight of 430.52 g/mol. Its IUPAC name is N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide.

Molecular Properties

Compound NameN-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
PubChem CID42472264
Molecular FormulaC23H31FN4O3
Molecular Weight430.52 g/mol
Exact Mass430.24
IUPAC NameN-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
SMILESCCn1nc(C)c(CNC(=O)CC[C@]2(Cc3ccc(OC)cc3F)CCC(=O)N2)c1C
InChIInChI=1S/C23H31FN4O3/c1-5-28-16(3)19(15(2)27-28)14-25-21(29)8-10-23(11-9-22(30)26-23)13-17-6-7-18(31-4)12-20(17)24/h6-7,12H,5,8-11,13-14H2,1-4H3,(H,25,29)(H,26,30)/t23-/m1/s1
InChIKeyMRPXCAFEPHCLLX-HSZRJFAPSA-N
XLogP2.96
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1-ethylpyrazol-4-yl)methyl]-3-[2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
CID 45169113
N-[(5,7-dimethylimidazo[1,2-a]pyridin-2-yl)methyl]-3-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
CID 125163087
3-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(3-pyrazol-1-ylphenyl)methyl]propanamide
CID 42210456
N-cyclopropyl-3-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
CID 42164277
3-[2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 45171932
3-[(2R)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
CID 26274935
N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-3-[(2R)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
CID 42322234
N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-3-[2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
CID 45170829
3-[(2R)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(2S)-1-pyridin-2-ylpropan-2-yl]propanamide
CID 42434931
N-[(4-ethylphenyl)methyl]-3-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methylpropanamide
CID 42163266
3-[(2R)-2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]propanamide
CID 42431443
(5S)-5-[(2-fluoro-4-methoxyphenyl)methyl]-5-[3-[(3S)-3-methylpiperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 42372932

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide?
The IUPAC name of N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide (CID 42472264) is N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide.
What is the SMILES notation for N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide?
The canonical SMILES for N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide is CCn1nc(C)c(CNC(=O)CC[C@]2(Cc3ccc(OC)cc3F)CCC(=O)N2)c1C.
What is the InChIKey of N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide?
The InChIKey is MRPXCAFEPHCLLX-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H31FN4O3/c1-5-28-16(3)19(15(2)27-28)14-25-21(29)8-10-23(11-9-22(30)26-23)13-17-6-7-18(31-4)12-20(17)24/h6-7,12H,5,8-11,13-14H2,1-4H3,(H,25,29)(H,26,30)/t23-/m1/s1.
What are the key properties of N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide?
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide has a molecular weight of 430.52 g/mol, XLogP of 2.96, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide is sourced from PubChem (CID 42472264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).