[1-(4-fluorophenyl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]-(3-phenylpyrrolidin-1-yl)methanone

C33H35FN4O3S — CID 67976069

IUPAC[1-(4-fluorophenyl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]-(3-phenylpyrrolidin-1-yl)methanone
SMILESCS(=O)(=O)c1ccc(CN2CCC(c3c(C(=O)N4CCC(c5ccccc5)C4)cnn3-c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C33H35FN4O3S/c1-42(40,41)30-13-7-24(8-14-30)22-36-18-15-26(16-19-36)32-31(21-35-38(32)29-11-9-28(34)10-12-29)33(39)37-20-17-27(23-37)25-5-3-2-4-6-25/h2-14,21,26-27H,15-20,22-23H2,1H3
InChIKeyNVHASAQINVPRSR-UHFFFAOYSA-N
MW586.73 g/mol
LogP5.42
Rot. Bonds7

About [1-(4-fluorophenyl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]-(3-phenylpyrrolidin-1-yl)methanone

[1-(4-fluorophenyl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]-(3-phenylpyrrolidin-1-yl)methanone (PubChem CID 67976069) has the molecular formula C33H35FN4O3S and a molecular weight of 586.73 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]-(3-phenylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]-(3-phenylpyrrolidin-1-yl)methanone
PubChem CID67976069
Molecular FormulaC33H35FN4O3S
Molecular Weight586.73 g/mol
Exact Mass586.24
IUPAC Name[1-(4-fluorophenyl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]-(3-phenylpyrrolidin-1-yl)methanone
SMILESCS(=O)(=O)c1ccc(CN2CCC(c3c(C(=O)N4CCC(c5ccccc5)C4)cnn3-c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C33H35FN4O3S/c1-42(40,41)30-13-7-24(8-14-30)22-36-18-15-26(16-19-36)32-31(21-35-38(32)29-11-9-28(34)10-12-29)33(39)37-20-17-27(23-37)25-5-3-2-4-6-25/h2-14,21,26-27H,15-20,22-23H2,1H3
InChIKeyNVHASAQINVPRSR-UHFFFAOYSA-N
XLogP5.42
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.73
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]phenyl]sulfamic acid
CID 57406999
[1-(4-chlorophenyl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]pyrazol-4-yl]-(3-phenylpyrrolidin-1-yl)methanone
CID 77390600
2-[4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]phenoxy]acetic acid
CID 67989448
[1-(4-fluorophenyl)-5-[1-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone
CID 67976093
[1-(4-fluorophenyl)-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-yl]-(3-phenylpyrrolidin-1-yl)methanone
CID 76524758
[1-(4-chlorophenyl)-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone
CID 57406810
[1-(4-fluorophenyl)-5-[2-[(4-methylsulfonylphenyl)methyl]-1,2,3,6-tetrahydropyridin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone
CID 123178068
[(4R)-3,3-difluoro-4-(4-fluorophenyl)pyrrolidin-1-yl]-[1-(5-fluoro-2-pyridinyl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]methanone
CID 67975898
[1-(5-fluoropyrimidin-2-yl)-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone
CID 57405578
[1-(5-fluoropyrimidin-2-yl)-5-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone
CID 57405406
(3R)-3-(4-fluorophenyl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine
CID 99943201
1-[4-[1-(4-chlorophenyl)-4-(3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 67976949

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]-(3-phenylpyrrolidin-1-yl)methanone?
The IUPAC name of [1-(4-fluorophenyl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]-(3-phenylpyrrolidin-1-yl)methanone (CID 67976069) is [1-(4-fluorophenyl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]-(3-phenylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [1-(4-fluorophenyl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]-(3-phenylpyrrolidin-1-yl)methanone?
The canonical SMILES for [1-(4-fluorophenyl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]-(3-phenylpyrrolidin-1-yl)methanone is CS(=O)(=O)c1ccc(CN2CCC(c3c(C(=O)N4CCC(c5ccccc5)C4)cnn3-c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of [1-(4-fluorophenyl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]-(3-phenylpyrrolidin-1-yl)methanone?
The InChIKey is NVHASAQINVPRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN4O3S/c1-42(40,41)30-13-7-24(8-14-30)22-36-18-15-26(16-19-36)32-31(21-35-38(32)29-11-9-28(34)10-12-29)33(39)37-20-17-27(23-37)25-5-3-2-4-6-25/h2-14,21,26-27H,15-20,22-23H2,1H3.
What are the key properties of [1-(4-fluorophenyl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]-(3-phenylpyrrolidin-1-yl)methanone?
[1-(4-fluorophenyl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]-(3-phenylpyrrolidin-1-yl)methanone has a molecular weight of 586.73 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]-(3-phenylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 67976069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).