methyl 4-[(1S)-1-[[2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate

C25H22F6N4O3 — CID 129047344

IUPACmethyl 4-[(1S)-1-[[2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)c2c(C(F)(F)F)nn3c2N(c2ccc(C(F)(F)F)cc2)CCC3)cc1
InChIInChI=1S/C25H22F6N4O3/c1-14(15-4-6-16(7-5-15)23(37)38-2)32-21(36)19-20(25(29,30)31)33-35-13-3-12-34(22(19)35)18-10-8-17(9-11-18)24(26,27)28/h4-11,14H,3,12-13H2,1-2H3,(H,32,36)/t14-/m0/s1
InChIKeyALCQMWWZJVULLY-AWEZNQCLSA-N
MW540.46 g/mol
LogP5.74
Rot. Bonds5

About methyl 4-[(1S)-1-[[2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate

methyl 4-[(1S)-1-[[2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate (PubChem CID 129047344) has the molecular formula C25H22F6N4O3 and a molecular weight of 540.46 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[[2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-[[2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate
PubChem CID129047344
Molecular FormulaC25H22F6N4O3
Molecular Weight540.46 g/mol
Exact Mass540.16
IUPAC Namemethyl 4-[(1S)-1-[[2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)c2c(C(F)(F)F)nn3c2N(c2ccc(C(F)(F)F)cc2)CCC3)cc1
InChIInChI=1S/C25H22F6N4O3/c1-14(15-4-6-16(7-5-15)23(37)38-2)32-21(36)19-20(25(29,30)31)33-35-13-3-12-34(22(19)35)18-10-8-17(9-11-18)24(26,27)28/h4-11,14H,3,12-13H2,1-2H3,(H,32,36)/t14-/m0/s1
InChIKeyALCQMWWZJVULLY-AWEZNQCLSA-N
XLogP5.74
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.46
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(1S)-1-[[2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-[[2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[(1S)-1-[[2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate (CID 129047344) is methyl 4-[(1S)-1-[[2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[(1S)-1-[[2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[(1S)-1-[[2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate is COC(=O)c1ccc([C@H](C)NC(=O)c2c(C(F)(F)F)nn3c2N(c2ccc(C(F)(F)F)cc2)CCC3)cc1.
What is the InChIKey of methyl 4-[(1S)-1-[[2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate?
The InChIKey is ALCQMWWZJVULLY-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H22F6N4O3/c1-14(15-4-6-16(7-5-15)23(37)38-2)32-21(36)19-20(25(29,30)31)33-35-13-3-12-34(22(19)35)18-10-8-17(9-11-18)24(26,27)28/h4-11,14H,3,12-13H2,1-2H3,(H,32,36)/t14-/m0/s1.
What are the key properties of methyl 4-[(1S)-1-[[2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate?
methyl 4-[(1S)-1-[[2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate has a molecular weight of 540.46 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-1-[[2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 129047344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).