[4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]phenyl]sulfamic acid

C32H34FN5O4S — CID 57406999

IUPAC[4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]phenyl]sulfamic acid
SMILESO=C(c1cnn(-c2ccc(F)cc2)c1C1CCN(Cc2ccc(NS(=O)(=O)O)cc2)CC1)N1CC[C@H](c2ccccc2)C1
InChIInChI=1S/C32H34FN5O4S/c33-27-8-12-29(13-9-27)38-31(30(20-34-38)32(39)37-19-16-26(22-37)24-4-2-1-3-5-24)25-14-17-36(18-15-25)21-23-6-10-28(11-7-23)35-43(40,41)42/h1-13,20,25-26,35H,14-19,21-22H2,(H,40,41,42)/t26-/m0/s1
InChIKeyQFOHPPSEGGQALB-SANMLTNESA-N
MW603.72 g/mol
LogP5.24
Rot. Bonds8

About [4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]phenyl]sulfamic acid

[4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]phenyl]sulfamic acid (PubChem CID 57406999) has the molecular formula C32H34FN5O4S and a molecular weight of 603.72 g/mol. Its IUPAC name is [4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]phenyl]sulfamic acid
PubChem CID57406999
Molecular FormulaC32H34FN5O4S
Molecular Weight603.72 g/mol
Exact Mass603.23
IUPAC Name[4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]phenyl]sulfamic acid
SMILESO=C(c1cnn(-c2ccc(F)cc2)c1C1CCN(Cc2ccc(NS(=O)(=O)O)cc2)CC1)N1CC[C@H](c2ccccc2)C1
InChIInChI=1S/C32H34FN5O4S/c33-27-8-12-29(13-9-27)38-31(30(20-34-38)32(39)37-19-16-26(22-37)24-4-2-1-3-5-24)25-14-17-36(18-15-25)21-23-6-10-28(11-7-23)35-43(40,41)42/h1-13,20,25-26,35H,14-19,21-22H2,(H,40,41,42)/t26-/m0/s1
InChIKeyQFOHPPSEGGQALB-SANMLTNESA-N
XLogP5.24
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.72
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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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
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-(5-fluoropyrimidin-2-yl)-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone
CID 57405578
[1-(4-chlorophenyl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]pyrazol-4-yl]-(3-phenylpyrrolidin-1-yl)methanone
CID 77390600
[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-[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
4-[[4-[1-(4-fluorophenyl)-4-(3-methyl-3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]benzonitrile
CID 67976198
[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

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]phenyl]sulfamic acid?
The IUPAC name of [4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]phenyl]sulfamic acid (CID 57406999) is [4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]phenyl]sulfamic acid.
What is the SMILES notation for [4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]phenyl]sulfamic acid?
The canonical SMILES for [4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]phenyl]sulfamic acid is O=C(c1cnn(-c2ccc(F)cc2)c1C1CCN(Cc2ccc(NS(=O)(=O)O)cc2)CC1)N1CC[C@H](c2ccccc2)C1.
What is the InChIKey of [4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]phenyl]sulfamic acid?
The InChIKey is QFOHPPSEGGQALB-SANMLTNESA-N. The full InChI is InChI=1S/C32H34FN5O4S/c33-27-8-12-29(13-9-27)38-31(30(20-34-38)32(39)37-19-16-26(22-37)24-4-2-1-3-5-24)25-14-17-36(18-15-25)21-23-6-10-28(11-7-23)35-43(40,41)42/h1-13,20,25-26,35H,14-19,21-22H2,(H,40,41,42)/t26-/m0/s1.
What are the key properties of [4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]phenyl]sulfamic acid?
[4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]phenyl]sulfamic acid has a molecular weight of 603.72 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]phenyl]sulfamic acid is sourced from PubChem (CID 57406999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).