[5-cyclopropyl-1-[1-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone

C28H30F7N5O2 — CID 15947149

IUPAC[5-cyclopropyl-1-[1-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
SMILESO=C(c1cnn(C2CCN(C(=O)N3CC(F)(F)C(F)(F)C3)CC2)c1C1CC1)N1CC[C@@H](c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C28H30F7N5O2/c29-26(30)15-39(16-27(26,31)32)25(42)37-11-8-19(9-12-37)40-23(17-5-6-17)21(13-36-40)24(41)38-10-7-18(14-38)20-3-1-2-4-22(20)28(33,34)35/h1-4,13,17-19H,5-12,14-16H2/t18-/m1/s1
InChIKeyJXQHGPRLFOFYKI-GOSISDBHSA-N
MW601.57 g/mol
LogP5.75
Rot. Bonds4

About [5-cyclopropyl-1-[1-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone

[5-cyclopropyl-1-[1-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone (PubChem CID 15947149) has the molecular formula C28H30F7N5O2 and a molecular weight of 601.57 g/mol. Its IUPAC name is [5-cyclopropyl-1-[1-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-cyclopropyl-1-[1-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
PubChem CID15947149
Molecular FormulaC28H30F7N5O2
Molecular Weight601.57 g/mol
Exact Mass601.23
IUPAC Name[5-cyclopropyl-1-[1-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
SMILESO=C(c1cnn(C2CCN(C(=O)N3CC(F)(F)C(F)(F)C3)CC2)c1C1CC1)N1CC[C@@H](c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C28H30F7N5O2/c29-26(30)15-39(16-27(26,31)32)25(42)37-11-8-19(9-12-37)40-23(17-5-6-17)21(13-36-40)24(41)38-10-7-18(14-38)20-3-1-2-4-22(20)28(33,34)35/h1-4,13,17-19H,5-12,14-16H2/t18-/m1/s1
InChIKeyJXQHGPRLFOFYKI-GOSISDBHSA-N
XLogP5.75
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.57
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [5-cyclopropyl-1-[1-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone with MolForge

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Related Compounds

[5-Cyclopropyl-1-[1-[1-(hydroxymethyl)cyclopropylcarbonyl]piperidine-4-yl]-1H-pyrazole-4-yl][(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-yl]methanone
CID 15947669
US11597728, Example 81
CID 146454973
US11597728, Example 395
CID 146480337
US11597728, Example 396
CID 146480338
US11597728, Example 398
CID 146480509
US11597728, Example 399
CID 146480706
US11597728, Example 393
CID 146480709
US11597728, Example 397
CID 146480827
US11597728, Example 394
CID 146480807
[5-Phenyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-pyrrolidin-1-ylmethanone
CID 8081338
(3-(1-methyl-1H-pyrazol-3-yl)piperidin-1-yl)(2-(trifluoromethyl)phenyl)methanone
CID 121021030
5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl-[(2R)-2-[(3-fluorophenyl)methyl]-2-methylpyrrolidin-1-yl]methanone
CID 164630919

Frequently Asked Questions

What is the IUPAC name of [5-cyclopropyl-1-[1-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?
The IUPAC name of [5-cyclopropyl-1-[1-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone (CID 15947149) is [5-cyclopropyl-1-[1-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-cyclopropyl-1-[1-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [5-cyclopropyl-1-[1-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone is O=C(c1cnn(C2CCN(C(=O)N3CC(F)(F)C(F)(F)C3)CC2)c1C1CC1)N1CC[C@@H](c2ccccc2C(F)(F)F)C1.
What is the InChIKey of [5-cyclopropyl-1-[1-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?
The InChIKey is JXQHGPRLFOFYKI-GOSISDBHSA-N. The full InChI is InChI=1S/C28H30F7N5O2/c29-26(30)15-39(16-27(26,31)32)25(42)37-11-8-19(9-12-37)40-23(17-5-6-17)21(13-36-40)24(41)38-10-7-18(14-38)20-3-1-2-4-22(20)28(33,34)35/h1-4,13,17-19H,5-12,14-16H2/t18-/m1/s1.
What are the key properties of [5-cyclopropyl-1-[1-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?
[5-cyclopropyl-1-[1-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone has a molecular weight of 601.57 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyclopropyl-1-[1-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 15947149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).