2-[4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]phenoxy]acetic acid

C34H35FN4O4 — CID 67989448

IUPAC2-[4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(CN2CCC(c3c(C(=O)N4CC[C@H](c5ccccc5)C4)cnn3-c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C34H35FN4O4/c35-28-8-10-29(11-9-28)39-33(31(20-36-39)34(42)38-19-16-27(22-38)25-4-2-1-3-5-25)26-14-17-37(18-15-26)21-24-6-12-30(13-7-24)43-23-32(40)41/h1-13,20,26-27H,14-19,21-23H2,(H,40,41)/t27-/m0/s1
InChIKeySEIQZTQJKIQHPZ-MHZLTWQESA-N
MW582.68 g/mol
LogP5.48
Rot. Bonds9

About 2-[4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]phenoxy]acetic acid

2-[4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]phenoxy]acetic acid (PubChem CID 67989448) has the molecular formula C34H35FN4O4 and a molecular weight of 582.68 g/mol. Its IUPAC name is 2-[4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]phenoxy]acetic acid
PubChem CID67989448
Molecular FormulaC34H35FN4O4
Molecular Weight582.68 g/mol
Exact Mass582.26
IUPAC Name2-[4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(CN2CCC(c3c(C(=O)N4CC[C@H](c5ccccc5)C4)cnn3-c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C34H35FN4O4/c35-28-8-10-29(11-9-28)39-33(31(20-36-39)34(42)38-19-16-27(22-38)25-4-2-1-3-5-25)26-14-17-37(18-15-26)21-24-6-12-30(13-7-24)43-23-32(40)41/h1-13,20,26-27H,14-19,21-23H2,(H,40,41)/t27-/m0/s1
InChIKeySEIQZTQJKIQHPZ-MHZLTWQESA-N
XLogP5.48
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.68
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(4-fluorophenyl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]-(3-phenylpyrrolidin-1-yl)methanone
CID 67976069
[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-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-(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
[1-(4-chlorophenyl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]pyrazol-4-yl]-(3-phenylpyrrolidin-1-yl)methanone
CID 77390600
4-[[4-[1-(4-fluorophenyl)-4-(3-methyl-3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]benzonitrile
CID 67976198
1-[4-[1-(4-chlorophenyl)-4-(3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 67976949
[1-(4-chlorophenyl)-5-(4-piperidin-1-ylcyclohexyl)pyrazol-4-yl]-(3-phenylpyrrolidin-1-yl)methanone
CID 67974618
tert-butyl 4-[1-(4-fluorophenyl)-4-[3-(4-methylphenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46280412

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]phenoxy]acetic acid (CID 67989448) is 2-[4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]phenoxy]acetic acid is O=C(O)COc1ccc(CN2CCC(c3c(C(=O)N4CC[C@H](c5ccccc5)C4)cnn3-c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 2-[4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]phenoxy]acetic acid?
The InChIKey is SEIQZTQJKIQHPZ-MHZLTWQESA-N. The full InChI is InChI=1S/C34H35FN4O4/c35-28-8-10-29(11-9-28)39-33(31(20-36-39)34(42)38-19-16-27(22-38)25-4-2-1-3-5-25)26-14-17-37(18-15-26)21-24-6-12-30(13-7-24)43-23-32(40)41/h1-13,20,26-27H,14-19,21-23H2,(H,40,41)/t27-/m0/s1.
What are the key properties of 2-[4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]phenoxy]acetic acid?
2-[4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]phenoxy]acetic acid has a molecular weight of 582.68 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 67989448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).