(E)-N-ethyl-4,4,4-trifluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;(2S)-1-isocyano-2-methylpentane;bis(7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);(E)-4,4,4-trifluorobut-2-enoic acid

C69H87F6N13O5 — CID 157121910

IUPAC(E)-N-ethyl-4,4,4-trifluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;(2S)-1-isocyano-2-methylpentane;bis(7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);(E)-4,4,4-trifluorobut-2-enoic acid
SMILESCc1cccc2cccc(N3CCc4c(N)nc(OC[C@@H]5CCCN5C)nc4C3)c12.Cc1cccc2cccc(N3CCc4c(N)nc(OC[C@@H]5CCCN5C)nc4C3)c12.O=C(O)/C=C/C(F)(F)F.[C-]#[N+]C[C@@H](C)CCC.[C-]#[N+]C[C@@H](C)N(CC)C(=O)/C=C/C(F)(F)F
InChIInChI=1S/2C24H29N5O.C10H13F3N2O.C7H13N.C4H3F3O2/c2*1-16-6-3-7-17-8-4-10-21(22(16)17)29-13-11-19-20(14-29)26-24(27-23(19)25)30-15-18-9-5-12-28(18)2;1-4-15(8(2)7-14-3)9(16)5-6-10(11,12)13;1-4-5-7(2)6-8-3;5-4(6,7)2-1-3(8)9/h2*3-4,6-8,10,18H,5,9,11-15H2,1-2H3,(H2,25,26,27);5-6,8H,4,7H2,1-2H3;7H,4-6H2,1-2H3;1-2H,(H,8,9)/b;;6-5+;;2-1+/t2*18-;8-;7-;/m0010./s1
InChIKeyAIBLSDIHHHVXLF-HLZJMSBISA-N
MW1292.53 g/mol
LogP12.90
Rot. Bonds16

About (E)-N-ethyl-4,4,4-trifluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;(2S)-1-isocyano-2-methylpentane;bis(7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);(E)-4,4,4-trifluorobut-2-enoic acid

(E)-N-ethyl-4,4,4-trifluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;(2S)-1-isocyano-2-methylpentane;bis(7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);(E)-4,4,4-trifluorobut-2-enoic acid (PubChem CID 157121910) has the molecular formula C69H87F6N13O5 and a molecular weight of 1292.53 g/mol. Its IUPAC name is (E)-N-ethyl-4,4,4-trifluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;(2S)-1-isocyano-2-methylpentane;bis(7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);(E)-4,4,4-trifluorobut-2-enoic acid.

Molecular Properties

Compound Name(E)-N-ethyl-4,4,4-trifluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;(2S)-1-isocyano-2-methylpentane;bis(7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);(E)-4,4,4-trifluorobut-2-enoic acid
PubChem CID157121910
Molecular FormulaC69H87F6N13O5
Molecular Weight1292.53 g/mol
Exact Mass1291.69
IUPAC Name(E)-N-ethyl-4,4,4-trifluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;(2S)-1-isocyano-2-methylpentane;bis(7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);(E)-4,4,4-trifluorobut-2-enoic acid
SMILESCc1cccc2cccc(N3CCc4c(N)nc(OC[C@@H]5CCCN5C)nc4C3)c12.Cc1cccc2cccc(N3CCc4c(N)nc(OC[C@@H]5CCCN5C)nc4C3)c12.O=C(O)/C=C/C(F)(F)F.[C-]#[N+]C[C@@H](C)CCC.[C-]#[N+]C[C@@H](C)N(CC)C(=O)/C=C/C(F)(F)F
InChIInChI=1S/2C24H29N5O.C10H13F3N2O.C7H13N.C4H3F3O2/c2*1-16-6-3-7-17-8-4-10-21(22(16)17)29-13-11-19-20(14-29)26-24(27-23(19)25)30-15-18-9-5-12-28(18)2;1-4-15(8(2)7-14-3)9(16)5-6-10(11,12)13;1-4-5-7(2)6-8-3;5-4(6,7)2-1-3(8)9/h2*3-4,6-8,10,18H,5,9,11-15H2,1-2H3,(H2,25,26,27);5-6,8H,4,7H2,1-2H3;7H,4-6H2,1-2H3;1-2H,(H,8,9)/b;;6-5+;;2-1+/t2*18-;8-;7-;/m0010./s1
InChIKeyAIBLSDIHHHVXLF-HLZJMSBISA-N
XLogP12.90
TPSA201.35 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001292.53
LogP ≤ 512.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-ethyl-4,4,4-trifluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;(2S)-1-isocyano-2-methylpentane;bis(7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);(E)-4,4,4-trifluorobut-2-enoic acid with MolForge

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Related Compounds

2-((S)-1-Acryloyl-4-(7-(8-methylnaphthalen-1-yl)-2-(((S)-1-methylpyrrolidin-2-yl)methoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazin-2-yl)acetonitrile
CID 134326084
2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(trifluoromethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 134325818
8-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalene-1-carbonitrile
CID 134325981
2-[(2S)-4-[7-(8-ethylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 134326572
2-[(2S)-4-[(6R,7R)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-1-[(E)-4-morpholin-4-ylbut-2-enoyl]piperazin-2-yl]acetonitrile
CID 176509810
2-[4-[2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 132145500
2-[4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 132145747
2-[4-[7-(5-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 132162827
1-[4-[2-[[(2S)-1-methyl-4-[3-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methoxy]-7-(2-propan-2-ylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 132162988
2-[(2S)-4-[7-[5-[(5S)-5-[[7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-4-[(3S)-3-(cyanomethyl)-4-[(E)-4-piperidin-1-ylbut-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 132163257
2-[4-[7-(6-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 132163468
2-[4-[2-[[(2S)-4-[4-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-(3-hydroxypropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 132163498

Frequently Asked Questions

What is the IUPAC name of (E)-N-ethyl-4,4,4-trifluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;(2S)-1-isocyano-2-methylpentane;bis(7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);(E)-4,4,4-trifluorobut-2-enoic acid?
The IUPAC name of (E)-N-ethyl-4,4,4-trifluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;(2S)-1-isocyano-2-methylpentane;bis(7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);(E)-4,4,4-trifluorobut-2-enoic acid (CID 157121910) is (E)-N-ethyl-4,4,4-trifluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;(2S)-1-isocyano-2-methylpentane;bis(7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);(E)-4,4,4-trifluorobut-2-enoic acid.
What is the SMILES notation for (E)-N-ethyl-4,4,4-trifluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;(2S)-1-isocyano-2-methylpentane;bis(7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);(E)-4,4,4-trifluorobut-2-enoic acid?
The canonical SMILES for (E)-N-ethyl-4,4,4-trifluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;(2S)-1-isocyano-2-methylpentane;bis(7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);(E)-4,4,4-trifluorobut-2-enoic acid is Cc1cccc2cccc(N3CCc4c(N)nc(OC[C@@H]5CCCN5C)nc4C3)c12.Cc1cccc2cccc(N3CCc4c(N)nc(OC[C@@H]5CCCN5C)nc4C3)c12.O=C(O)/C=C/C(F)(F)F.[C-]#[N+]C[C@@H](C)CCC.[C-]#[N+]C[C@@H](C)N(CC)C(=O)/C=C/C(F)(F)F.
What is the InChIKey of (E)-N-ethyl-4,4,4-trifluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;(2S)-1-isocyano-2-methylpentane;bis(7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);(E)-4,4,4-trifluorobut-2-enoic acid?
The InChIKey is AIBLSDIHHHVXLF-HLZJMSBISA-N. The full InChI is InChI=1S/2C24H29N5O.C10H13F3N2O.C7H13N.C4H3F3O2/c2*1-16-6-3-7-17-8-4-10-21(22(16)17)29-13-11-19-20(14-29)26-24(27-23(19)25)30-15-18-9-5-12-28(18)2;1-4-15(8(2)7-14-3)9(16)5-6-10(11,12)13;1-4-5-7(2)6-8-3;5-4(6,7)2-1-3(8)9/h2*3-4,6-8,10,18H,5,9,11-15H2,1-2H3,(H2,25,26,27);5-6,8H,4,7H2,1-2H3;7H,4-6H2,1-2H3;1-2H,(H,8,9)/b;;6-5+;;2-1+/t2*18-;8-;7-;/m0010./s1.
What are the key properties of (E)-N-ethyl-4,4,4-trifluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;(2S)-1-isocyano-2-methylpentane;bis(7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);(E)-4,4,4-trifluorobut-2-enoic acid?
(E)-N-ethyl-4,4,4-trifluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;(2S)-1-isocyano-2-methylpentane;bis(7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);(E)-4,4,4-trifluorobut-2-enoic acid has a molecular weight of 1292.53 g/mol, XLogP of 12.90, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-ethyl-4,4,4-trifluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;(2S)-1-isocyano-2-methylpentane;bis(7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);(E)-4,4,4-trifluorobut-2-enoic acid is sourced from PubChem (CID 157121910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).