deuterioethane;3-[6-[(3S,5R)-3,5-dimethyl-4-propanoylpiperazin-1-yl]-3-pyridinyl]-8-(4-isocyanophenyl)-1H-quinolin-4-one;1-[(2S,6R)-4-[5-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid

C65H67F3N10O6 — CID 158867686

IUPACdeuterioethane;3-[6-[(3S,5R)-3,5-dimethyl-4-propanoylpiperazin-1-yl]-3-pyridinyl]-8-(4-isocyanophenyl)-1H-quinolin-4-one;1-[(2S,6R)-4-[5-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[2H]CC.[C-]#[N+]c1ccc(-c2cccc3c(=O)c(-c4ccc(N5C[C@@H](C)N(C(=O)CC)[C@@H](C)C5)nc4)c[nH]c23)cc1.[C-]#[N+]c1ccc(-c2cccc3c(OC)c(-c4ccc(N5C[C@@H](C)N(C(=O)CC)[C@@H](C)C5)nc4)cnc23)cc1
InChIInChI=1S/C31H31N5O2.C30H29N5O2.C2HF3O2.C2H6/c1-6-29(37)36-20(2)18-35(19-21(36)3)28-15-12-23(16-33-28)27-17-34-30-25(8-7-9-26(30)31(27)38-5)22-10-13-24(32-4)14-11-22;1-5-28(36)35-19(2)17-34(18-20(35)3)27-14-11-22(15-32-27)26-16-33-29-24(7-6-8-25(29)30(26)37)21-9-12-23(31-4)13-10-21;3-2(4,5)1(6)7;1-2/h7-17,20-21H,6,18-19H2,1-3,5H3;6-16,19-20H,5,17-18H2,1-3H3,(H,33,37);(H,6,7);1-2H3/t20-,21+;19-,20+;;/i;;;1D
InChIKeyNDTJVKANZXKSNU-WFIYXYCMSA-N
MW1142.32 g/mol
LogP13.66
Rot. Bonds9

About deuterioethane;3-[6-[(3S,5R)-3,5-dimethyl-4-propanoylpiperazin-1-yl]-3-pyridinyl]-8-(4-isocyanophenyl)-1H-quinolin-4-one;1-[(2S,6R)-4-[5-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid

deuterioethane;3-[6-[(3S,5R)-3,5-dimethyl-4-propanoylpiperazin-1-yl]-3-pyridinyl]-8-(4-isocyanophenyl)-1H-quinolin-4-one;1-[(2S,6R)-4-[5-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 158867686) has the molecular formula C65H67F3N10O6 and a molecular weight of 1142.32 g/mol. Its IUPAC name is deuterioethane;3-[6-[(3S,5R)-3,5-dimethyl-4-propanoylpiperazin-1-yl]-3-pyridinyl]-8-(4-isocyanophenyl)-1H-quinolin-4-one;1-[(2S,6R)-4-[5-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namedeuterioethane;3-[6-[(3S,5R)-3,5-dimethyl-4-propanoylpiperazin-1-yl]-3-pyridinyl]-8-(4-isocyanophenyl)-1H-quinolin-4-one;1-[(2S,6R)-4-[5-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid
PubChem CID158867686
Molecular FormulaC65H67F3N10O6
Molecular Weight1142.32 g/mol
Exact Mass1141.53
IUPAC Namedeuterioethane;3-[6-[(3S,5R)-3,5-dimethyl-4-propanoylpiperazin-1-yl]-3-pyridinyl]-8-(4-isocyanophenyl)-1H-quinolin-4-one;1-[(2S,6R)-4-[5-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[2H]CC.[C-]#[N+]c1ccc(-c2cccc3c(=O)c(-c4ccc(N5C[C@@H](C)N(C(=O)CC)[C@@H](C)C5)nc4)c[nH]c23)cc1.[C-]#[N+]c1ccc(-c2cccc3c(OC)c(-c4ccc(N5C[C@@H](C)N(C(=O)CC)[C@@H](C)C5)nc4)cnc23)cc1
InChIInChI=1S/C31H31N5O2.C30H29N5O2.C2HF3O2.C2H6/c1-6-29(37)36-20(2)18-35(19-21(36)3)28-15-12-23(16-33-28)27-17-34-30-25(8-7-9-26(30)31(27)38-5)22-10-13-24(32-4)14-11-22;1-5-28(36)35-19(2)17-34(18-20(35)3)27-14-11-22(15-32-27)26-16-33-29-24(7-6-8-25(29)30(26)37)21-9-12-23(31-4)13-10-21;3-2(4,5)1(6)7;1-2/h7-17,20-21H,6,18-19H2,1-3,5H3;6-16,19-20H,5,17-18H2,1-3H3,(H,33,37);(H,6,7);1-2H3/t20-,21+;19-,20+;;/i;;;1D
InChIKeyNDTJVKANZXKSNU-WFIYXYCMSA-N
XLogP13.66
TPSA173.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001142.32
LogP ≤ 513.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze deuterioethane;3-[6-[(3S,5R)-3,5-dimethyl-4-propanoylpiperazin-1-yl]-3-pyridinyl]-8-(4-isocyanophenyl)-1H-quinolin-4-one;1-[(2S,6R)-4-[5-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 2-[[1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carbonyl]amino]acetate
CID 122185373
4-Quinolinecarboxamide, 2-butoxy-N-(2-(4-(2-pyridinyl)-1-piperazinyl)ethyl)-, dihydrochloride, hemihydrate
CID 71300741
5-[4-[3-[[4-(2-Methoxyphenyl)phenyl]methylamino]propanoylamino]butylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 176468859
{5-[6-(4-Methoxy-3-trifluoromethyl-phenyl)-quinazolin-4-yl]-pyridin-3-yl}-((S)-2-methyl-piperazin-1-yl)-methanone
CID 86732693
6-(3,3-difluoropiperidin-1-yl)-8-[4-(1-methylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one;ethyl 3-[4-[4-[[3-(5-methoxy-3-pyridinyl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]phenyl]piperidin-1-yl]propanoate
CID 87192076
(3,5-Dimethylpiperazin-1-yl)-[5-[6-[4-methoxy-3-(trifluoromethyl)phenyl]quinazolin-4-yl]pyridin-3-yl]methanone
CID 89517184
[5-[6-[4-Methoxy-3-(trifluoromethyl)phenyl]quinazolin-4-yl]-3-pyridinyl]-(2-methylpiperazin-1-yl)methanone
CID 90374015
N-[(1R)-1-(4-methoxypyridin-2-yl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide
CID 90801667
N-[(1R)-1-(4-methoxypyridin-2-yl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carboxamide
CID 91029367
N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[2-[[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-[(2-fluoro-2-methylpropyl)amino]-2-pyridinyl]-quinolin-6-ylamino]cyclopropyl]amino]-6-[(4-methoxyquinazolin-6-yl)amino]pyridine-3-carboxamide
CID 123201125
N-[(1R)-1-(3-methoxyphenyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carboxamide
CID 140084997
2-amino-N-(4-methoxy-5,6,7,8-tetrahydroquinolin-8-yl)-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
CID 156830543

Frequently Asked Questions

What is the IUPAC name of deuterioethane;3-[6-[(3S,5R)-3,5-dimethyl-4-propanoylpiperazin-1-yl]-3-pyridinyl]-8-(4-isocyanophenyl)-1H-quinolin-4-one;1-[(2S,6R)-4-[5-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of deuterioethane;3-[6-[(3S,5R)-3,5-dimethyl-4-propanoylpiperazin-1-yl]-3-pyridinyl]-8-(4-isocyanophenyl)-1H-quinolin-4-one;1-[(2S,6R)-4-[5-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid (CID 158867686) is deuterioethane;3-[6-[(3S,5R)-3,5-dimethyl-4-propanoylpiperazin-1-yl]-3-pyridinyl]-8-(4-isocyanophenyl)-1H-quinolin-4-one;1-[(2S,6R)-4-[5-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for deuterioethane;3-[6-[(3S,5R)-3,5-dimethyl-4-propanoylpiperazin-1-yl]-3-pyridinyl]-8-(4-isocyanophenyl)-1H-quinolin-4-one;1-[(2S,6R)-4-[5-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for deuterioethane;3-[6-[(3S,5R)-3,5-dimethyl-4-propanoylpiperazin-1-yl]-3-pyridinyl]-8-(4-isocyanophenyl)-1H-quinolin-4-one;1-[(2S,6R)-4-[5-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[2H]CC.[C-]#[N+]c1ccc(-c2cccc3c(=O)c(-c4ccc(N5C[C@@H](C)N(C(=O)CC)[C@@H](C)C5)nc4)c[nH]c23)cc1.[C-]#[N+]c1ccc(-c2cccc3c(OC)c(-c4ccc(N5C[C@@H](C)N(C(=O)CC)[C@@H](C)C5)nc4)cnc23)cc1.
What is the InChIKey of deuterioethane;3-[6-[(3S,5R)-3,5-dimethyl-4-propanoylpiperazin-1-yl]-3-pyridinyl]-8-(4-isocyanophenyl)-1H-quinolin-4-one;1-[(2S,6R)-4-[5-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is NDTJVKANZXKSNU-WFIYXYCMSA-N. The full InChI is InChI=1S/C31H31N5O2.C30H29N5O2.C2HF3O2.C2H6/c1-6-29(37)36-20(2)18-35(19-21(36)3)28-15-12-23(16-33-28)27-17-34-30-25(8-7-9-26(30)31(27)38-5)22-10-13-24(32-4)14-11-22;1-5-28(36)35-19(2)17-34(18-20(35)3)27-14-11-22(15-32-27)26-16-33-29-24(7-6-8-25(29)30(26)37)21-9-12-23(31-4)13-10-21;3-2(4,5)1(6)7;1-2/h7-17,20-21H,6,18-19H2,1-3,5H3;6-16,19-20H,5,17-18H2,1-3H3,(H,33,37);(H,6,7);1-2H3/t20-,21+;19-,20+;;/i;;;1D.
What are the key properties of deuterioethane;3-[6-[(3S,5R)-3,5-dimethyl-4-propanoylpiperazin-1-yl]-3-pyridinyl]-8-(4-isocyanophenyl)-1H-quinolin-4-one;1-[(2S,6R)-4-[5-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid?
deuterioethane;3-[6-[(3S,5R)-3,5-dimethyl-4-propanoylpiperazin-1-yl]-3-pyridinyl]-8-(4-isocyanophenyl)-1H-quinolin-4-one;1-[(2S,6R)-4-[5-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 1142.32 g/mol, XLogP of 13.66, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for deuterioethane;3-[6-[(3S,5R)-3,5-dimethyl-4-propanoylpiperazin-1-yl]-3-pyridinyl]-8-(4-isocyanophenyl)-1H-quinolin-4-one;1-[(2S,6R)-4-[5-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158867686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).