1-[(3S)-3-(5-methyl-2-pyridin-4-ylimidazol-1-yl)pyrrolidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

C20H21F3N6O — CID 164640598

IUPAC1-[(3S)-3-(5-methyl-2-pyridin-4-ylimidazol-1-yl)pyrrolidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CC[C@H](n2c(C)cnc2-c2ccncc2)C1
InChIInChI=1S/C20H21F3N6O/c1-13-9-17(20(21,22)23)26-28(13)12-18(30)27-8-5-16(11-27)29-14(2)10-25-19(29)15-3-6-24-7-4-15/h3-4,6-7,9-10,16H,5,8,11-12H2,1-2H3/t16-/m0/s1
InChIKeyBHZDEEKLDSJTLO-INIZCTEOSA-N
MW418.42 g/mol
LogP3.25
Rot. Bonds4

About 1-[(3S)-3-(5-methyl-2-pyridin-4-ylimidazol-1-yl)pyrrolidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

1-[(3S)-3-(5-methyl-2-pyridin-4-ylimidazol-1-yl)pyrrolidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 164640598) has the molecular formula C20H21F3N6O and a molecular weight of 418.42 g/mol. Its IUPAC name is 1-[(3S)-3-(5-methyl-2-pyridin-4-ylimidazol-1-yl)pyrrolidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(5-methyl-2-pyridin-4-ylimidazol-1-yl)pyrrolidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID164640598
Molecular FormulaC20H21F3N6O
Molecular Weight418.42 g/mol
Exact Mass418.17
IUPAC Name1-[(3S)-3-(5-methyl-2-pyridin-4-ylimidazol-1-yl)pyrrolidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CC[C@H](n2c(C)cnc2-c2ccncc2)C1
InChIInChI=1S/C20H21F3N6O/c1-13-9-17(20(21,22)23)26-28(13)12-18(30)27-8-5-16(11-27)29-14(2)10-25-19(29)15-3-6-24-7-4-15/h3-4,6-7,9-10,16H,5,8,11-12H2,1-2H3/t16-/m0/s1
InChIKeyBHZDEEKLDSJTLO-INIZCTEOSA-N
XLogP3.25
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(5-methyl-2-pyridin-4-ylimidazol-1-yl)pyrrolidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[(3S)-3-(5-methyl-2-pyridin-4-ylimidazol-1-yl)pyrrolidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 164640598) is 1-[(3S)-3-(5-methyl-2-pyridin-4-ylimidazol-1-yl)pyrrolidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-(5-methyl-2-pyridin-4-ylimidazol-1-yl)pyrrolidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-(5-methyl-2-pyridin-4-ylimidazol-1-yl)pyrrolidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is Cc1cc(C(F)(F)F)nn1CC(=O)N1CC[C@H](n2c(C)cnc2-c2ccncc2)C1.
What is the InChIKey of 1-[(3S)-3-(5-methyl-2-pyridin-4-ylimidazol-1-yl)pyrrolidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is BHZDEEKLDSJTLO-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21F3N6O/c1-13-9-17(20(21,22)23)26-28(13)12-18(30)27-8-5-16(11-27)29-14(2)10-25-19(29)15-3-6-24-7-4-15/h3-4,6-7,9-10,16H,5,8,11-12H2,1-2H3/t16-/m0/s1.
What are the key properties of 1-[(3S)-3-(5-methyl-2-pyridin-4-ylimidazol-1-yl)pyrrolidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-[(3S)-3-(5-methyl-2-pyridin-4-ylimidazol-1-yl)pyrrolidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 418.42 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(5-methyl-2-pyridin-4-ylimidazol-1-yl)pyrrolidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 164640598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).