2-[(5R,7R)-3-bromo-1-adamantyl]-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]acetamide

C17H22BrF2N3O — CID 98675396

IUPAC2-[(5R,7R)-3-bromo-1-adamantyl]-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]acetamide
SMILESO=C(CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)Nc1cnn(CC(F)F)c1
InChIInChI=1S/C17H22BrF2N3O/c18-17-4-11-1-12(5-17)3-16(2-11,10-17)6-15(24)22-13-7-21-23(8-13)9-14(19)20/h7-8,11-12,14H,1-6,9-10H2,(H,22,24)/t11-,12-,16?,17?/m1/s1
InChIKeyGIFXRFGPZZAWBC-VDQHWBOFSA-N
MW402.28 g/mol
LogP4.21
Rot. Bonds5

About 2-[(5R,7R)-3-bromo-1-adamantyl]-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]acetamide

2-[(5R,7R)-3-bromo-1-adamantyl]-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]acetamide (PubChem CID 98675396) has the molecular formula C17H22BrF2N3O and a molecular weight of 402.28 g/mol. Its IUPAC name is 2-[(5R,7R)-3-bromo-1-adamantyl]-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]acetamide.

Molecular Properties

Compound Name2-[(5R,7R)-3-bromo-1-adamantyl]-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]acetamide
PubChem CID98675396
Molecular FormulaC17H22BrF2N3O
Molecular Weight402.28 g/mol
Exact Mass401.09
IUPAC Name2-[(5R,7R)-3-bromo-1-adamantyl]-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]acetamide
SMILESO=C(CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)Nc1cnn(CC(F)F)c1
InChIInChI=1S/C17H22BrF2N3O/c18-17-4-11-1-12(5-17)3-16(2-11,10-17)6-15(24)22-13-7-21-23(8-13)9-14(19)20/h7-8,11-12,14H,1-6,9-10H2,(H,22,24)/t11-,12-,16?,17?/m1/s1
InChIKeyGIFXRFGPZZAWBC-VDQHWBOFSA-N
XLogP4.21
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.28
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5R,7R)-3-bromo-1-adamantyl]-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]acetamide?
The IUPAC name of 2-[(5R,7R)-3-bromo-1-adamantyl]-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]acetamide (CID 98675396) is 2-[(5R,7R)-3-bromo-1-adamantyl]-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]acetamide.
What is the SMILES notation for 2-[(5R,7R)-3-bromo-1-adamantyl]-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]acetamide?
The canonical SMILES for 2-[(5R,7R)-3-bromo-1-adamantyl]-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]acetamide is O=C(CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)Nc1cnn(CC(F)F)c1.
What is the InChIKey of 2-[(5R,7R)-3-bromo-1-adamantyl]-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]acetamide?
The InChIKey is GIFXRFGPZZAWBC-VDQHWBOFSA-N. The full InChI is InChI=1S/C17H22BrF2N3O/c18-17-4-11-1-12(5-17)3-16(2-11,10-17)6-15(24)22-13-7-21-23(8-13)9-14(19)20/h7-8,11-12,14H,1-6,9-10H2,(H,22,24)/t11-,12-,16?,17?/m1/s1.
What are the key properties of 2-[(5R,7R)-3-bromo-1-adamantyl]-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]acetamide?
2-[(5R,7R)-3-bromo-1-adamantyl]-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]acetamide has a molecular weight of 402.28 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R,7R)-3-bromo-1-adamantyl]-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]acetamide is sourced from PubChem (CID 98675396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).