1-[(2,3-difluorophenyl)methyl]-4-[1-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]piperidine

C22H30F2N4 — CID 45212930

IUPAC1-[(2,3-difluorophenyl)methyl]-4-[1-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]piperidine
SMILESCc1c(CN2CCC(C3CCN(Cc4cccc(F)c4F)CC3)C2)cnn1C
InChIInChI=1S/C22H30F2N4/c1-16-20(12-25-26(16)2)15-28-11-8-18(13-28)17-6-9-27(10-7-17)14-19-4-3-5-21(23)22(19)24/h3-5,12,17-18H,6-11,13-15H2,1-2H3
InChIKeyOQCQVVYYUZXVSA-UHFFFAOYSA-N
MW388.51 g/mol
LogP3.74
Rot. Bonds5

About 1-[(2,3-difluorophenyl)methyl]-4-[1-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]piperidine

1-[(2,3-difluorophenyl)methyl]-4-[1-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]piperidine (PubChem CID 45212930) has the molecular formula C22H30F2N4 and a molecular weight of 388.51 g/mol. Its IUPAC name is 1-[(2,3-difluorophenyl)methyl]-4-[1-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]piperidine.

Molecular Properties

Compound Name1-[(2,3-difluorophenyl)methyl]-4-[1-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]piperidine
PubChem CID45212930
Molecular FormulaC22H30F2N4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Name1-[(2,3-difluorophenyl)methyl]-4-[1-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]piperidine
SMILESCc1c(CN2CCC(C3CCN(Cc4cccc(F)c4F)CC3)C2)cnn1C
InChIInChI=1S/C22H30F2N4/c1-16-20(12-25-26(16)2)15-28-11-8-18(13-28)17-6-9-27(10-7-17)14-19-4-3-5-21(23)22(19)24/h3-5,12,17-18H,6-11,13-15H2,1-2H3
InChIKeyOQCQVVYYUZXVSA-UHFFFAOYSA-N
XLogP3.74
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2,3-difluorophenyl)methyl]-4-[(3R)-1-methylsulfonylpyrrolidin-3-yl]piperidine
CID 42392649
3-[[4-[(3S)-1-[(3-fluoro-2-methylphenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]methyl]pyridine
CID 42293192
[(3S)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 25376236
cyclopentyl-[(3S)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]methanone
CID 42307382
1-[(2,3-difluorophenyl)methyl]-N-methylpiperidin-4-amine
CID 54923675
[(3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(4-hydroxycyclohexyl)methanone
CID 42304355
1-[(2,3-difluorophenyl)methyl]-N-ethylpiperidin-4-amine
CID 54923818
1-[(2,3-difluorophenyl)methyl]-3-methylpiperidin-4-ol
CID 114502450
[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 45180036
2-[(3S)-1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]-1,4-dimethylimidazole
CID 124949205
N-[2-[(3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]acetamide
CID 42214232
1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-ethylpiperidin-4-amine
CID 81457852

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-difluorophenyl)methyl]-4-[1-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]piperidine?
The IUPAC name of 1-[(2,3-difluorophenyl)methyl]-4-[1-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]piperidine (CID 45212930) is 1-[(2,3-difluorophenyl)methyl]-4-[1-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]piperidine.
What is the SMILES notation for 1-[(2,3-difluorophenyl)methyl]-4-[1-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]piperidine?
The canonical SMILES for 1-[(2,3-difluorophenyl)methyl]-4-[1-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]piperidine is Cc1c(CN2CCC(C3CCN(Cc4cccc(F)c4F)CC3)C2)cnn1C.
What is the InChIKey of 1-[(2,3-difluorophenyl)methyl]-4-[1-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]piperidine?
The InChIKey is OQCQVVYYUZXVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F2N4/c1-16-20(12-25-26(16)2)15-28-11-8-18(13-28)17-6-9-27(10-7-17)14-19-4-3-5-21(23)22(19)24/h3-5,12,17-18H,6-11,13-15H2,1-2H3.
What are the key properties of 1-[(2,3-difluorophenyl)methyl]-4-[1-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]piperidine?
1-[(2,3-difluorophenyl)methyl]-4-[1-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]piperidine has a molecular weight of 388.51 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-difluorophenyl)methyl]-4-[1-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]piperidine is sourced from PubChem (CID 45212930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).