N-(2-propan-2-ylpyrazol-3-yl)-2-[(2S)-2-[5-[2-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]acetamide

C22H25F3N6O — CID 95785880

IUPACN-(2-propan-2-ylpyrazol-3-yl)-2-[(2S)-2-[5-[2-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]acetamide
SMILESCC(C)n1nccc1NC(=O)CN1CCC[C@H]1c1ncc(-c2ccccc2C(F)(F)F)[nH]1
InChIInChI=1S/C22H25F3N6O/c1-14(2)31-19(9-10-27-31)29-20(32)13-30-11-5-8-18(30)21-26-12-17(28-21)15-6-3-4-7-16(15)22(23,24)25/h3-4,6-7,9-10,12,14,18H,5,8,11,13H2,1-2H3,(H,26,28)(H,29,32)/t18-/m0/s1
InChIKeyAQBPXPMYRKAIOW-SFHVURJKSA-N
MW446.48 g/mol
LogP4.65
Rot. Bonds6

About N-(2-propan-2-ylpyrazol-3-yl)-2-[(2S)-2-[5-[2-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]acetamide

N-(2-propan-2-ylpyrazol-3-yl)-2-[(2S)-2-[5-[2-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]acetamide (PubChem CID 95785880) has the molecular formula C22H25F3N6O and a molecular weight of 446.48 g/mol. Its IUPAC name is N-(2-propan-2-ylpyrazol-3-yl)-2-[(2S)-2-[5-[2-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-propan-2-ylpyrazol-3-yl)-2-[(2S)-2-[5-[2-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]acetamide
PubChem CID95785880
Molecular FormulaC22H25F3N6O
Molecular Weight446.48 g/mol
Exact Mass446.20
IUPAC NameN-(2-propan-2-ylpyrazol-3-yl)-2-[(2S)-2-[5-[2-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]acetamide
SMILESCC(C)n1nccc1NC(=O)CN1CCC[C@H]1c1ncc(-c2ccccc2C(F)(F)F)[nH]1
InChIInChI=1S/C22H25F3N6O/c1-14(2)31-19(9-10-27-31)29-20(32)13-30-11-5-8-18(30)21-26-12-17(28-21)15-6-3-4-7-16(15)22(23,24)25/h3-4,6-7,9-10,12,14,18H,5,8,11,13H2,1-2H3,(H,26,28)(H,29,32)/t18-/m0/s1
InChIKeyAQBPXPMYRKAIOW-SFHVURJKSA-N
XLogP4.65
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-propan-2-ylpyrazol-3-yl)-2-[(2S)-2-[5-[2-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]acetamide?
The IUPAC name of N-(2-propan-2-ylpyrazol-3-yl)-2-[(2S)-2-[5-[2-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]acetamide (CID 95785880) is N-(2-propan-2-ylpyrazol-3-yl)-2-[(2S)-2-[5-[2-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-(2-propan-2-ylpyrazol-3-yl)-2-[(2S)-2-[5-[2-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]acetamide?
The canonical SMILES for N-(2-propan-2-ylpyrazol-3-yl)-2-[(2S)-2-[5-[2-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]acetamide is CC(C)n1nccc1NC(=O)CN1CCC[C@H]1c1ncc(-c2ccccc2C(F)(F)F)[nH]1.
What is the InChIKey of N-(2-propan-2-ylpyrazol-3-yl)-2-[(2S)-2-[5-[2-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]acetamide?
The InChIKey is AQBPXPMYRKAIOW-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25F3N6O/c1-14(2)31-19(9-10-27-31)29-20(32)13-30-11-5-8-18(30)21-26-12-17(28-21)15-6-3-4-7-16(15)22(23,24)25/h3-4,6-7,9-10,12,14,18H,5,8,11,13H2,1-2H3,(H,26,28)(H,29,32)/t18-/m0/s1.
What are the key properties of N-(2-propan-2-ylpyrazol-3-yl)-2-[(2S)-2-[5-[2-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]acetamide?
N-(2-propan-2-ylpyrazol-3-yl)-2-[(2S)-2-[5-[2-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]acetamide has a molecular weight of 446.48 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-propan-2-ylpyrazol-3-yl)-2-[(2S)-2-[5-[2-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 95785880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).