[3-[(4-fluorophenyl)methoxy]phenyl]-[(3R)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone

C22H22FN3O4S — CID 124944380

IUPAC[3-[(4-fluorophenyl)methoxy]phenyl]-[(3R)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
SMILESCS(=O)(=O)c1cn[nH]c1[C@@H]1CCN(C(=O)c2cccc(OCc3ccc(F)cc3)c2)C1
InChIInChI=1S/C22H22FN3O4S/c1-31(28,29)20-12-24-25-21(20)17-9-10-26(13-17)22(27)16-3-2-4-19(11-16)30-14-15-5-7-18(23)8-6-15/h2-8,11-12,17H,9-10,13-14H2,1H3,(H,24,25)/t17-/m1/s1
InChIKeyBJGHAMWCEAVUGI-QGZVFWFLSA-N
MW443.50 g/mol
LogP3.16
Rot. Bonds6

About [3-[(4-fluorophenyl)methoxy]phenyl]-[(3R)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone

[3-[(4-fluorophenyl)methoxy]phenyl]-[(3R)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone (PubChem CID 124944380) has the molecular formula C22H22FN3O4S and a molecular weight of 443.50 g/mol. Its IUPAC name is [3-[(4-fluorophenyl)methoxy]phenyl]-[(3R)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-[(4-fluorophenyl)methoxy]phenyl]-[(3R)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
PubChem CID124944380
Molecular FormulaC22H22FN3O4S
Molecular Weight443.50 g/mol
Exact Mass443.13
IUPAC Name[3-[(4-fluorophenyl)methoxy]phenyl]-[(3R)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
SMILESCS(=O)(=O)c1cn[nH]c1[C@@H]1CCN(C(=O)c2cccc(OCc3ccc(F)cc3)c2)C1
InChIInChI=1S/C22H22FN3O4S/c1-31(28,29)20-12-24-25-21(20)17-9-10-26(13-17)22(27)16-3-2-4-19(11-16)30-14-15-5-7-18(23)8-6-15/h2-8,11-12,17H,9-10,13-14H2,1H3,(H,24,25)/t17-/m1/s1
InChIKeyBJGHAMWCEAVUGI-QGZVFWFLSA-N
XLogP3.16
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(6-methyl-3-pyridinyl)-[(3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 124996228
[(3R)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 125001889
[(3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 125001888
ethyl 1-[3-[(4-fluorophenyl)methoxy]benzoyl]piperidine-4-carboxylate
CID 51110016
[3-[(4-fluorophenyl)methoxy]phenyl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 56572417
5-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-1H-pyrazole
CID 127244850
(6-methyl-2-pyridinyl)-[(3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 124972501
N-[1-[3-[(4-fluorophenyl)methoxy]benzoyl]piperidin-4-yl]benzenesulfonamide
CID 30797122
N-(4-fluorophenyl)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidine-1-carboxamide
CID 110214013
2-cyclopropyl-1-[(3R)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]ethanone
CID 124972172
[3-[3-[(4-fluorophenyl)methylamino]-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone
CID 127251228
1-[3-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 127247209

Frequently Asked Questions

What is the IUPAC name of [3-[(4-fluorophenyl)methoxy]phenyl]-[(3R)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [3-[(4-fluorophenyl)methoxy]phenyl]-[(3R)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone (CID 124944380) is [3-[(4-fluorophenyl)methoxy]phenyl]-[(3R)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-[(4-fluorophenyl)methoxy]phenyl]-[(3R)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-[(4-fluorophenyl)methoxy]phenyl]-[(3R)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone is CS(=O)(=O)c1cn[nH]c1[C@@H]1CCN(C(=O)c2cccc(OCc3ccc(F)cc3)c2)C1.
What is the InChIKey of [3-[(4-fluorophenyl)methoxy]phenyl]-[(3R)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone?
The InChIKey is BJGHAMWCEAVUGI-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H22FN3O4S/c1-31(28,29)20-12-24-25-21(20)17-9-10-26(13-17)22(27)16-3-2-4-19(11-16)30-14-15-5-7-18(23)8-6-15/h2-8,11-12,17H,9-10,13-14H2,1H3,(H,24,25)/t17-/m1/s1.
What are the key properties of [3-[(4-fluorophenyl)methoxy]phenyl]-[(3R)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone?
[3-[(4-fluorophenyl)methoxy]phenyl]-[(3R)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone has a molecular weight of 443.50 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-fluorophenyl)methoxy]phenyl]-[(3R)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 124944380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).