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

C21H27FN4O3 — CID 126463553

IUPACN-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
SMILESCOc1ccc(CC2(CCC(=O)NCc3cnn(C)c3C)CCC(=O)N2)c(F)c1
InChIInChI=1S/C21H27FN4O3/c1-14-16(13-24-26(14)2)12-23-19(27)6-8-21(9-7-20(28)25-21)11-15-4-5-17(29-3)10-18(15)22/h4-5,10,13H,6-9,11-12H2,1-3H3,(H,23,27)(H,25,28)
InChIKeyPSKLFLFSRZTHTH-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.16
Rot. Bonds8

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

N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide (PubChem CID 126463553) has the molecular formula C21H27FN4O3 and a molecular weight of 402.47 g/mol. Its IUPAC name is N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide.

Molecular Properties

Compound NameN-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
PubChem CID126463553
Molecular FormulaC21H27FN4O3
Molecular Weight402.47 g/mol
Exact Mass402.21
IUPAC NameN-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
SMILESCOc1ccc(CC2(CCC(=O)NCc3cnn(C)c3C)CCC(=O)N2)c(F)c1
InChIInChI=1S/C21H27FN4O3/c1-14-16(13-24-26(14)2)12-23-19(27)6-8-21(9-7-20(28)25-21)11-15-4-5-17(29-3)10-18(15)22/h4-5,10,13H,6-9,11-12H2,1-3H3,(H,23,27)(H,25,28)
InChIKeyPSKLFLFSRZTHTH-UHFFFAOYSA-N
XLogP2.16
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide?
The IUPAC name of N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide (CID 126463553) is N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide.
What is the SMILES notation for N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide?
The canonical SMILES for N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide is COc1ccc(CC2(CCC(=O)NCc3cnn(C)c3C)CCC(=O)N2)c(F)c1.
What is the InChIKey of N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide?
The InChIKey is PSKLFLFSRZTHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O3/c1-14-16(13-24-26(14)2)12-23-19(27)6-8-21(9-7-20(28)25-21)11-15-4-5-17(29-3)10-18(15)22/h4-5,10,13H,6-9,11-12H2,1-3H3,(H,23,27)(H,25,28).
What are the key properties of N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide?
N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide has a molecular weight of 402.47 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide is sourced from PubChem (CID 126463553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).