N-[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]-2-[3-[1-(2,2,3,3,3-pentafluoropropyl)pyrazol-4-yl]phenyl]acetamide

C27H23F5N6O2 — CID 139327488

IUPACN-[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]-2-[3-[1-(2,2,3,3,3-pentafluoropropyl)pyrazol-4-yl]phenyl]acetamide
SMILESN#C[C@@]1(C2CC2)CCN(c2ccnc(NC(=O)Cc3cccc(-c4cnn(CC(F)(F)C(F)(F)F)c4)c3)c2)C1=O
InChIInChI=1S/C27H23F5N6O2/c28-26(29,27(30,31)32)16-37-14-19(13-35-37)18-3-1-2-17(10-18)11-23(39)36-22-12-21(6-8-34-22)38-9-7-25(15-33,24(38)40)20-4-5-20/h1-3,6,8,10,12-14,20H,4-5,7,9,11,16H2,(H,34,36,39)/t25-/m1/s1
InChIKeyPHWNJAQGLBPFTR-RUZDIDTESA-N
MW558.51 g/mol
LogP4.98
Rot. Bonds8

About N-[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]-2-[3-[1-(2,2,3,3,3-pentafluoropropyl)pyrazol-4-yl]phenyl]acetamide

N-[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]-2-[3-[1-(2,2,3,3,3-pentafluoropropyl)pyrazol-4-yl]phenyl]acetamide (PubChem CID 139327488) has the molecular formula C27H23F5N6O2 and a molecular weight of 558.51 g/mol. Its IUPAC name is N-[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]-2-[3-[1-(2,2,3,3,3-pentafluoropropyl)pyrazol-4-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]-2-[3-[1-(2,2,3,3,3-pentafluoropropyl)pyrazol-4-yl]phenyl]acetamide
PubChem CID139327488
Molecular FormulaC27H23F5N6O2
Molecular Weight558.51 g/mol
Exact Mass558.18
IUPAC NameN-[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]-2-[3-[1-(2,2,3,3,3-pentafluoropropyl)pyrazol-4-yl]phenyl]acetamide
SMILESN#C[C@@]1(C2CC2)CCN(c2ccnc(NC(=O)Cc3cccc(-c4cnn(CC(F)(F)C(F)(F)F)c4)c3)c2)C1=O
InChIInChI=1S/C27H23F5N6O2/c28-26(29,27(30,31)32)16-37-14-19(13-35-37)18-3-1-2-17(10-18)11-23(39)36-22-12-21(6-8-34-22)38-9-7-25(15-33,24(38)40)20-4-5-20/h1-3,6,8,10,12-14,20H,4-5,7,9,11,16H2,(H,34,36,39)/t25-/m1/s1
InChIKeyPHWNJAQGLBPFTR-RUZDIDTESA-N
XLogP4.98
TPSA103.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.51
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]-2-[3-[1-(2,2,3,3,3-pentafluoropropyl)pyrazol-4-yl]phenyl]acetamide?
The IUPAC name of N-[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]-2-[3-[1-(2,2,3,3,3-pentafluoropropyl)pyrazol-4-yl]phenyl]acetamide (CID 139327488) is N-[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]-2-[3-[1-(2,2,3,3,3-pentafluoropropyl)pyrazol-4-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]-2-[3-[1-(2,2,3,3,3-pentafluoropropyl)pyrazol-4-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]-2-[3-[1-(2,2,3,3,3-pentafluoropropyl)pyrazol-4-yl]phenyl]acetamide is N#C[C@@]1(C2CC2)CCN(c2ccnc(NC(=O)Cc3cccc(-c4cnn(CC(F)(F)C(F)(F)F)c4)c3)c2)C1=O.
What is the InChIKey of N-[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]-2-[3-[1-(2,2,3,3,3-pentafluoropropyl)pyrazol-4-yl]phenyl]acetamide?
The InChIKey is PHWNJAQGLBPFTR-RUZDIDTESA-N. The full InChI is InChI=1S/C27H23F5N6O2/c28-26(29,27(30,31)32)16-37-14-19(13-35-37)18-3-1-2-17(10-18)11-23(39)36-22-12-21(6-8-34-22)38-9-7-25(15-33,24(38)40)20-4-5-20/h1-3,6,8,10,12-14,20H,4-5,7,9,11,16H2,(H,34,36,39)/t25-/m1/s1.
What are the key properties of N-[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]-2-[3-[1-(2,2,3,3,3-pentafluoropropyl)pyrazol-4-yl]phenyl]acetamide?
N-[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]-2-[3-[1-(2,2,3,3,3-pentafluoropropyl)pyrazol-4-yl]phenyl]acetamide has a molecular weight of 558.51 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]-2-[3-[1-(2,2,3,3,3-pentafluoropropyl)pyrazol-4-yl]phenyl]acetamide is sourced from PubChem (CID 139327488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).