N-[4-cyclobutyl-5-(3,4-difluorophenyl)-1-methylpyrazol-3-yl]-2-[(1R)-2,2,3,3-tetrafluorocyclobutyl]acetamide

C20H19F6N3O — CID 172633521

IUPACN-[4-cyclobutyl-5-(3,4-difluorophenyl)-1-methylpyrazol-3-yl]-2-[(1R)-2,2,3,3-tetrafluorocyclobutyl]acetamide
SMILESCn1nc(NC(=O)C[C@@H]2CC(F)(F)C2(F)F)c(C2CCC2)c1-c1ccc(F)c(F)c1
InChIInChI=1S/C20H19F6N3O/c1-29-17(11-5-6-13(21)14(22)7-11)16(10-3-2-4-10)18(28-29)27-15(30)8-12-9-19(23,24)20(12,25)26/h5-7,10,12H,2-4,8-9H2,1H3,(H,27,28,30)/t12-/m1/s1
InChIKeyYAOVDPXLQCCURU-GFCCVEGCSA-N
MW431.38 g/mol
LogP5.25
Rot. Bonds5

About N-[4-cyclobutyl-5-(3,4-difluorophenyl)-1-methylpyrazol-3-yl]-2-[(1R)-2,2,3,3-tetrafluorocyclobutyl]acetamide

N-[4-cyclobutyl-5-(3,4-difluorophenyl)-1-methylpyrazol-3-yl]-2-[(1R)-2,2,3,3-tetrafluorocyclobutyl]acetamide (PubChem CID 172633521) has the molecular formula C20H19F6N3O and a molecular weight of 431.38 g/mol. Its IUPAC name is N-[4-cyclobutyl-5-(3,4-difluorophenyl)-1-methylpyrazol-3-yl]-2-[(1R)-2,2,3,3-tetrafluorocyclobutyl]acetamide.

Molecular Properties

Compound NameN-[4-cyclobutyl-5-(3,4-difluorophenyl)-1-methylpyrazol-3-yl]-2-[(1R)-2,2,3,3-tetrafluorocyclobutyl]acetamide
PubChem CID172633521
Molecular FormulaC20H19F6N3O
Molecular Weight431.38 g/mol
Exact Mass431.14
IUPAC NameN-[4-cyclobutyl-5-(3,4-difluorophenyl)-1-methylpyrazol-3-yl]-2-[(1R)-2,2,3,3-tetrafluorocyclobutyl]acetamide
SMILESCn1nc(NC(=O)C[C@@H]2CC(F)(F)C2(F)F)c(C2CCC2)c1-c1ccc(F)c(F)c1
InChIInChI=1S/C20H19F6N3O/c1-29-17(11-5-6-13(21)14(22)7-11)16(10-3-2-4-10)18(28-29)27-15(30)8-12-9-19(23,24)20(12,25)26/h5-7,10,12H,2-4,8-9H2,1H3,(H,27,28,30)/t12-/m1/s1
InChIKeyYAOVDPXLQCCURU-GFCCVEGCSA-N
XLogP5.25
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.38
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-cyclobutyl-5-(3,4-difluorophenyl)-1-methylpyrazol-3-yl]-2-[(1R)-2,2,3,3-tetrafluorocyclobutyl]acetamide?
The IUPAC name of N-[4-cyclobutyl-5-(3,4-difluorophenyl)-1-methylpyrazol-3-yl]-2-[(1R)-2,2,3,3-tetrafluorocyclobutyl]acetamide (CID 172633521) is N-[4-cyclobutyl-5-(3,4-difluorophenyl)-1-methylpyrazol-3-yl]-2-[(1R)-2,2,3,3-tetrafluorocyclobutyl]acetamide.
What is the SMILES notation for N-[4-cyclobutyl-5-(3,4-difluorophenyl)-1-methylpyrazol-3-yl]-2-[(1R)-2,2,3,3-tetrafluorocyclobutyl]acetamide?
The canonical SMILES for N-[4-cyclobutyl-5-(3,4-difluorophenyl)-1-methylpyrazol-3-yl]-2-[(1R)-2,2,3,3-tetrafluorocyclobutyl]acetamide is Cn1nc(NC(=O)C[C@@H]2CC(F)(F)C2(F)F)c(C2CCC2)c1-c1ccc(F)c(F)c1.
What is the InChIKey of N-[4-cyclobutyl-5-(3,4-difluorophenyl)-1-methylpyrazol-3-yl]-2-[(1R)-2,2,3,3-tetrafluorocyclobutyl]acetamide?
The InChIKey is YAOVDPXLQCCURU-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H19F6N3O/c1-29-17(11-5-6-13(21)14(22)7-11)16(10-3-2-4-10)18(28-29)27-15(30)8-12-9-19(23,24)20(12,25)26/h5-7,10,12H,2-4,8-9H2,1H3,(H,27,28,30)/t12-/m1/s1.
What are the key properties of N-[4-cyclobutyl-5-(3,4-difluorophenyl)-1-methylpyrazol-3-yl]-2-[(1R)-2,2,3,3-tetrafluorocyclobutyl]acetamide?
N-[4-cyclobutyl-5-(3,4-difluorophenyl)-1-methylpyrazol-3-yl]-2-[(1R)-2,2,3,3-tetrafluorocyclobutyl]acetamide has a molecular weight of 431.38 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyclobutyl-5-(3,4-difluorophenyl)-1-methylpyrazol-3-yl]-2-[(1R)-2,2,3,3-tetrafluorocyclobutyl]acetamide is sourced from PubChem (CID 172633521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).