(4R,7S)-4-ethyl-12-methyl-11-oxo-5-[(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile

C27H28F3N5O2S — CID 176819455

IUPAC(4R,7S)-4-ethyl-12-methyl-11-oxo-5-[(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile
SMILESCC[C@@H]1CN2c3c(c(=O)n(C)c4ccc(C#N)nc34)OC[C@@H]2CN1[C@@H](CC)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C27H28F3N5O2S/c1-4-18-13-35-19(14-34(18)21(5-2)16-6-9-20(10-7-16)38-27(28,29)30)15-37-25-24(35)23-22(33(3)26(25)36)11-8-17(12-31)32-23/h6-11,18-19,21H,4-5,13-15H2,1-3H3/t18-,19+,21+/m1/s1
InChIKeyLEHQEYYPXKIPON-DYXWJJEUSA-N
MW543.62 g/mol
LogP5.23
Rot. Bonds5

About (4R,7S)-4-ethyl-12-methyl-11-oxo-5-[(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile

(4R,7S)-4-ethyl-12-methyl-11-oxo-5-[(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile (PubChem CID 176819455) has the molecular formula C27H28F3N5O2S and a molecular weight of 543.62 g/mol. Its IUPAC name is (4R,7S)-4-ethyl-12-methyl-11-oxo-5-[(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile.

Molecular Properties

Compound Name(4R,7S)-4-ethyl-12-methyl-11-oxo-5-[(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile
PubChem CID176819455
Molecular FormulaC27H28F3N5O2S
Molecular Weight543.62 g/mol
Exact Mass543.19
IUPAC Name(4R,7S)-4-ethyl-12-methyl-11-oxo-5-[(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile
SMILESCC[C@@H]1CN2c3c(c(=O)n(C)c4ccc(C#N)nc34)OC[C@@H]2CN1[C@@H](CC)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C27H28F3N5O2S/c1-4-18-13-35-19(14-34(18)21(5-2)16-6-9-20(10-7-16)38-27(28,29)30)15-37-25-24(35)23-22(33(3)26(25)36)11-8-17(12-31)32-23/h6-11,18-19,21H,4-5,13-15H2,1-3H3/t18-,19+,21+/m1/s1
InChIKeyLEHQEYYPXKIPON-DYXWJJEUSA-N
XLogP5.23
TPSA74.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.62
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (4R,7S)-4-ethyl-12-methyl-11-oxo-5-[(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile with MolForge

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Related Compounds

(4R,7S)-5-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]propyl]-4-ethyl-12-methyl-11-oxo-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile
CID 176819671
(4R,7S)-5-[1-(3-chloro-4-methylphenyl)propyl]-4-ethyl-12-methyl-11-oxo-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile
CID 176819458
(4R,7S)-4-ethyl-12-methyl-11-oxo-5-[(1R)-1-(2,4,6-trifluorophenyl)propyl]-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile
CID 176819534
(4R,7S)-4-ethyl-12-methyl-11-oxo-5-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile
CID 176819439
(4R,7S)-4-ethyl-12-methyl-5-[(1S)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-11-oxo-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile
CID 176819542
(4R,7S)-5-[1-(2-chloro-4-fluorophenyl)propyl]-4-ethyl-12-methyl-11-oxo-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile
CID 176819410
(4R,7S)-4-ethyl-11-oxo-5-[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]-9,12-dioxa-2,5,17-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile
CID 176819449
4-[2,5-diethyl-4-[1-(4-methoxyphenyl)propyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile
CID 160888972
(4R,7S)-5-[(1R)-1-[4-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]-12-methyl-11-oxo-4-propyl-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile
CID 176819528
8-[(2S,5R)-2-ethyl-5-methyl-4-[1-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146529626
4-[(5R)-4-[1-(4-cyclopropylphenyl)propyl]-5-ethyl-2-methylpiperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile
CID 156645329
8-[(3R)-4-[bis(4-chlorophenyl)methyl]-3-ethylpiperazin-1-yl]-7-fluoro-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146466099

Frequently Asked Questions

What is the IUPAC name of (4R,7S)-4-ethyl-12-methyl-11-oxo-5-[(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile?
The IUPAC name of (4R,7S)-4-ethyl-12-methyl-11-oxo-5-[(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile (CID 176819455) is (4R,7S)-4-ethyl-12-methyl-11-oxo-5-[(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile.
What is the SMILES notation for (4R,7S)-4-ethyl-12-methyl-11-oxo-5-[(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile?
The canonical SMILES for (4R,7S)-4-ethyl-12-methyl-11-oxo-5-[(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile is CC[C@@H]1CN2c3c(c(=O)n(C)c4ccc(C#N)nc34)OC[C@@H]2CN1[C@@H](CC)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of (4R,7S)-4-ethyl-12-methyl-11-oxo-5-[(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile?
The InChIKey is LEHQEYYPXKIPON-DYXWJJEUSA-N. The full InChI is InChI=1S/C27H28F3N5O2S/c1-4-18-13-35-19(14-34(18)21(5-2)16-6-9-20(10-7-16)38-27(28,29)30)15-37-25-24(35)23-22(33(3)26(25)36)11-8-17(12-31)32-23/h6-11,18-19,21H,4-5,13-15H2,1-3H3/t18-,19+,21+/m1/s1.
What are the key properties of (4R,7S)-4-ethyl-12-methyl-11-oxo-5-[(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile?
(4R,7S)-4-ethyl-12-methyl-11-oxo-5-[(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile has a molecular weight of 543.62 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-4-ethyl-12-methyl-11-oxo-5-[(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-9-oxa-2,5,12,17-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-16-carbonitrile is sourced from PubChem (CID 176819455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).