methyl 4-[[5-[3-(3,4-dihydropyridin-3-yl)-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]benzoate

C23H18F3N5O3 — CID 71189613

IUPACmethyl 4-[[5-[3-(3,4-dihydropyridin-3-yl)-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc(-n3nc(C4C=NC=CC4)cc3C(F)(F)F)cn2)cc1
InChIInChI=1S/C23H18F3N5O3/c1-34-22(33)15-6-4-14(5-7-15)21(32)29-20-9-8-17(13-28-20)31-19(23(24,25)26)11-18(30-31)16-3-2-10-27-12-16/h2,4-13,16H,3H2,1H3,(H,28,29,32)
InChIKeyBYPSZCCZIAAWAU-UHFFFAOYSA-N
MW469.42 g/mol
LogP4.40
Rot. Bonds5

About methyl 4-[[5-[3-(3,4-dihydropyridin-3-yl)-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]benzoate

methyl 4-[[5-[3-(3,4-dihydropyridin-3-yl)-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]benzoate (PubChem CID 71189613) has the molecular formula C23H18F3N5O3 and a molecular weight of 469.42 g/mol. Its IUPAC name is methyl 4-[[5-[3-(3,4-dihydropyridin-3-yl)-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-[3-(3,4-dihydropyridin-3-yl)-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]benzoate
PubChem CID71189613
Molecular FormulaC23H18F3N5O3
Molecular Weight469.42 g/mol
Exact Mass469.14
IUPAC Namemethyl 4-[[5-[3-(3,4-dihydropyridin-3-yl)-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc(-n3nc(C4C=NC=CC4)cc3C(F)(F)F)cn2)cc1
InChIInChI=1S/C23H18F3N5O3/c1-34-22(33)15-6-4-14(5-7-15)21(32)29-20-9-8-17(13-28-20)31-19(23(24,25)26)11-18(30-31)16-3-2-10-27-12-16/h2,4-13,16H,3H2,1H3,(H,28,29,32)
InChIKeyBYPSZCCZIAAWAU-UHFFFAOYSA-N
XLogP4.40
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.42
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[3-(3,4-dihydropyridin-3-yl)-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[5-[3-(3,4-dihydropyridin-3-yl)-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]benzoate (CID 71189613) is methyl 4-[[5-[3-(3,4-dihydropyridin-3-yl)-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[5-[3-(3,4-dihydropyridin-3-yl)-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[5-[3-(3,4-dihydropyridin-3-yl)-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)Nc2ccc(-n3nc(C4C=NC=CC4)cc3C(F)(F)F)cn2)cc1.
What is the InChIKey of methyl 4-[[5-[3-(3,4-dihydropyridin-3-yl)-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]benzoate?
The InChIKey is BYPSZCCZIAAWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O3/c1-34-22(33)15-6-4-14(5-7-15)21(32)29-20-9-8-17(13-28-20)31-19(23(24,25)26)11-18(30-31)16-3-2-10-27-12-16/h2,4-13,16H,3H2,1H3,(H,28,29,32).
What are the key properties of methyl 4-[[5-[3-(3,4-dihydropyridin-3-yl)-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]benzoate?
methyl 4-[[5-[3-(3,4-dihydropyridin-3-yl)-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]benzoate has a molecular weight of 469.42 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[3-(3,4-dihydropyridin-3-yl)-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]benzoate is sourced from PubChem (CID 71189613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).