ethyl (7S)-7-(4-fluorophenyl)-5-methyl-4-[2-(naphthalen-2-ylamino)-2-oxoethyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C27H24FN5O3 — CID 92719476

IUPACethyl (7S)-7-(4-fluorophenyl)-5-methyl-4-[2-(naphthalen-2-ylamino)-2-oxoethyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N(CC(=O)Nc2ccc3ccccc3c2)c2ncnn2[C@H]1c1ccc(F)cc1
InChIInChI=1S/C27H24FN5O3/c1-3-36-26(35)24-17(2)32(15-23(34)31-22-13-10-18-6-4-5-7-20(18)14-22)27-29-16-30-33(27)25(24)19-8-11-21(28)12-9-19/h4-14,16,25H,3,15H2,1-2H3,(H,31,34)/t25-/m0/s1
InChIKeyOEVCKQOZYVQJDA-VWLOTQADSA-N
MW485.52 g/mol
LogP4.46
Rot. Bonds6

About ethyl (7S)-7-(4-fluorophenyl)-5-methyl-4-[2-(naphthalen-2-ylamino)-2-oxoethyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl (7S)-7-(4-fluorophenyl)-5-methyl-4-[2-(naphthalen-2-ylamino)-2-oxoethyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 92719476) has the molecular formula C27H24FN5O3 and a molecular weight of 485.52 g/mol. Its IUPAC name is ethyl (7S)-7-(4-fluorophenyl)-5-methyl-4-[2-(naphthalen-2-ylamino)-2-oxoethyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (7S)-7-(4-fluorophenyl)-5-methyl-4-[2-(naphthalen-2-ylamino)-2-oxoethyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID92719476
Molecular FormulaC27H24FN5O3
Molecular Weight485.52 g/mol
Exact Mass485.19
IUPAC Nameethyl (7S)-7-(4-fluorophenyl)-5-methyl-4-[2-(naphthalen-2-ylamino)-2-oxoethyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N(CC(=O)Nc2ccc3ccccc3c2)c2ncnn2[C@H]1c1ccc(F)cc1
InChIInChI=1S/C27H24FN5O3/c1-3-36-26(35)24-17(2)32(15-23(34)31-22-13-10-18-6-4-5-7-20(18)14-22)27-29-16-30-33(27)25(24)19-8-11-21(28)12-9-19/h4-14,16,25H,3,15H2,1-2H3,(H,31,34)/t25-/m0/s1
InChIKeyOEVCKQOZYVQJDA-VWLOTQADSA-N
XLogP4.46
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl (7S)-7-(4-fluorophenyl)-5-methyl-4-[2-(naphthalen-2-ylamino)-2-oxoethyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

Methyl 2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanoate
CID 44547033
Ethyl 7-[4-(dimethylamino)phenyl]-5-propyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 666985
Ethyl 7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2997892
Ethyl 5-[4-(dimethylamino)phenyl]-7-methyl-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 139218837
methyl (6S)-3-butyl-6-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 25639772
methyl (6R)-3-butyl-6-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 25639773
methyl (6S)-6-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 40139417
methyl (6R)-6-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 40139418
Propan-2-yl 3-benzyl-6-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42939706
Methyl 3-butyl-6-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42939752
Methyl 6-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42939879
Ethyl 5-methyl-7-phenyl-4-({[3-(trifluoromethyl)phenyl]carbamoyl}methyl)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxylate
CID 46270639

Frequently Asked Questions

What is the IUPAC name of ethyl (7S)-7-(4-fluorophenyl)-5-methyl-4-[2-(naphthalen-2-ylamino)-2-oxoethyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (7S)-7-(4-fluorophenyl)-5-methyl-4-[2-(naphthalen-2-ylamino)-2-oxoethyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 92719476) is ethyl (7S)-7-(4-fluorophenyl)-5-methyl-4-[2-(naphthalen-2-ylamino)-2-oxoethyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (7S)-7-(4-fluorophenyl)-5-methyl-4-[2-(naphthalen-2-ylamino)-2-oxoethyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (7S)-7-(4-fluorophenyl)-5-methyl-4-[2-(naphthalen-2-ylamino)-2-oxoethyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N(CC(=O)Nc2ccc3ccccc3c2)c2ncnn2[C@H]1c1ccc(F)cc1.
What is the InChIKey of ethyl (7S)-7-(4-fluorophenyl)-5-methyl-4-[2-(naphthalen-2-ylamino)-2-oxoethyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is OEVCKQOZYVQJDA-VWLOTQADSA-N. The full InChI is InChI=1S/C27H24FN5O3/c1-3-36-26(35)24-17(2)32(15-23(34)31-22-13-10-18-6-4-5-7-20(18)14-22)27-29-16-30-33(27)25(24)19-8-11-21(28)12-9-19/h4-14,16,25H,3,15H2,1-2H3,(H,31,34)/t25-/m0/s1.
What are the key properties of ethyl (7S)-7-(4-fluorophenyl)-5-methyl-4-[2-(naphthalen-2-ylamino)-2-oxoethyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl (7S)-7-(4-fluorophenyl)-5-methyl-4-[2-(naphthalen-2-ylamino)-2-oxoethyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 485.52 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7S)-7-(4-fluorophenyl)-5-methyl-4-[2-(naphthalen-2-ylamino)-2-oxoethyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 92719476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).