4-[[4-[1-(4-fluorophenyl)-4-(3-methyl-3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]benzonitrile

C34H34FN5O — CID 67976198

IUPAC4-[[4-[1-(4-fluorophenyl)-4-(3-methyl-3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]benzonitrile
SMILESCC1(c2ccccc2)CCN(C(=O)c2cnn(-c3ccc(F)cc3)c2C2CCN(Cc3ccc(C#N)cc3)CC2)C1
InChIInChI=1S/C34H34FN5O/c1-34(28-5-3-2-4-6-28)17-20-39(24-34)33(41)31-22-37-40(30-13-11-29(35)12-14-30)32(31)27-15-18-38(19-16-27)23-26-9-7-25(21-36)8-10-26/h2-14,22,27H,15-20,23-24H2,1H3
InChIKeyFIKVMZWKGMYMPL-UHFFFAOYSA-N
MW547.68 g/mol
LogP6.07
Rot. Bonds6

About 4-[[4-[1-(4-fluorophenyl)-4-(3-methyl-3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]benzonitrile

4-[[4-[1-(4-fluorophenyl)-4-(3-methyl-3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]benzonitrile (PubChem CID 67976198) has the molecular formula C34H34FN5O and a molecular weight of 547.68 g/mol. Its IUPAC name is 4-[[4-[1-(4-fluorophenyl)-4-(3-methyl-3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[1-(4-fluorophenyl)-4-(3-methyl-3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]benzonitrile
PubChem CID67976198
Molecular FormulaC34H34FN5O
Molecular Weight547.68 g/mol
Exact Mass547.27
IUPAC Name4-[[4-[1-(4-fluorophenyl)-4-(3-methyl-3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]benzonitrile
SMILESCC1(c2ccccc2)CCN(C(=O)c2cnn(-c3ccc(F)cc3)c2C2CCN(Cc3ccc(C#N)cc3)CC2)C1
InChIInChI=1S/C34H34FN5O/c1-34(28-5-3-2-4-6-28)17-20-39(24-34)33(41)31-22-37-40(30-13-11-29(35)12-14-30)32(31)27-15-18-38(19-16-27)23-26-9-7-25(21-36)8-10-26/h2-14,22,27H,15-20,23-24H2,1H3
InChIKeyFIKVMZWKGMYMPL-UHFFFAOYSA-N
XLogP6.07
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.68
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-(4-fluorophenyl)-4-(3-methyl-3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[1-(4-fluorophenyl)-4-(3-methyl-3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]benzonitrile (CID 67976198) is 4-[[4-[1-(4-fluorophenyl)-4-(3-methyl-3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[1-(4-fluorophenyl)-4-(3-methyl-3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[1-(4-fluorophenyl)-4-(3-methyl-3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]benzonitrile is CC1(c2ccccc2)CCN(C(=O)c2cnn(-c3ccc(F)cc3)c2C2CCN(Cc3ccc(C#N)cc3)CC2)C1.
What is the InChIKey of 4-[[4-[1-(4-fluorophenyl)-4-(3-methyl-3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]benzonitrile?
The InChIKey is FIKVMZWKGMYMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN5O/c1-34(28-5-3-2-4-6-28)17-20-39(24-34)33(41)31-22-37-40(30-13-11-29(35)12-14-30)32(31)27-15-18-38(19-16-27)23-26-9-7-25(21-36)8-10-26/h2-14,22,27H,15-20,23-24H2,1H3.
What are the key properties of 4-[[4-[1-(4-fluorophenyl)-4-(3-methyl-3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]benzonitrile?
4-[[4-[1-(4-fluorophenyl)-4-(3-methyl-3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]benzonitrile has a molecular weight of 547.68 g/mol, XLogP of 6.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[1-(4-fluorophenyl)-4-(3-methyl-3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 67976198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).