(Z)-3-anilino-3-(N-(3,6-dimethyl-4-propan-2-yloxy-2-pyridinyl)anilino)prop-2-enal;2-anilino-7-(2-methoxyethoxy)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one;ethane

C51H53F3N6O5 — CID 142225380

IUPAC(Z)-3-anilino-3-(N-(3,6-dimethyl-4-propan-2-yloxy-2-pyridinyl)anilino)prop-2-enal;2-anilino-7-(2-methoxyethoxy)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one;ethane
SMILESCC.COCCOc1cc(C(F)(F)F)c2c(=O)cc(Nc3ccccc3)n(-c3ccccc3)c2n1.Cc1cc(OC(C)C)c(C)c(N(/C(=C\C=O)Nc2ccccc2)c2ccccc2)n1
InChIInChI=1S/C25H27N3O2.C24H20F3N3O3.C2H6/c1-18(2)30-23-17-19(3)26-25(20(23)4)28(22-13-9-6-10-14-22)24(15-16-29)27-21-11-7-5-8-12-21;1-32-12-13-33-21-14-18(24(25,26)27)22-19(31)15-20(28-16-8-4-2-5-9-16)30(23(22)29-21)17-10-6-3-7-11-17;1-2/h5-18,27H,1-4H3;2-11,14-15,28H,12-13H2,1H3;1-2H3/b24-15-;;
InChIKeyFICDPNDQASBWET-UMVXWUIHSA-N
MW887.02 g/mol
LogP11.98
Rot. Bonds15

About (Z)-3-anilino-3-(N-(3,6-dimethyl-4-propan-2-yloxy-2-pyridinyl)anilino)prop-2-enal;2-anilino-7-(2-methoxyethoxy)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one;ethane

(Z)-3-anilino-3-(N-(3,6-dimethyl-4-propan-2-yloxy-2-pyridinyl)anilino)prop-2-enal;2-anilino-7-(2-methoxyethoxy)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one;ethane (PubChem CID 142225380) has the molecular formula C51H53F3N6O5 and a molecular weight of 887.02 g/mol. Its IUPAC name is (Z)-3-anilino-3-(N-(3,6-dimethyl-4-propan-2-yloxy-2-pyridinyl)anilino)prop-2-enal;2-anilino-7-(2-methoxyethoxy)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one;ethane.

Molecular Properties

Compound Name(Z)-3-anilino-3-(N-(3,6-dimethyl-4-propan-2-yloxy-2-pyridinyl)anilino)prop-2-enal;2-anilino-7-(2-methoxyethoxy)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one;ethane
PubChem CID142225380
Molecular FormulaC51H53F3N6O5
Molecular Weight887.02 g/mol
Exact Mass886.40
IUPAC Name(Z)-3-anilino-3-(N-(3,6-dimethyl-4-propan-2-yloxy-2-pyridinyl)anilino)prop-2-enal;2-anilino-7-(2-methoxyethoxy)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one;ethane
SMILESCC.COCCOc1cc(C(F)(F)F)c2c(=O)cc(Nc3ccccc3)n(-c3ccccc3)c2n1.Cc1cc(OC(C)C)c(C)c(N(/C(=C\C=O)Nc2ccccc2)c2ccccc2)n1
InChIInChI=1S/C25H27N3O2.C24H20F3N3O3.C2H6/c1-18(2)30-23-17-19(3)26-25(20(23)4)28(22-13-9-6-10-14-22)24(15-16-29)27-21-11-7-5-8-12-21;1-32-12-13-33-21-14-18(24(25,26)27)22-19(31)15-20(28-16-8-4-2-5-9-16)30(23(22)29-21)17-10-6-3-7-11-17;1-2/h5-18,27H,1-4H3;2-11,14-15,28H,12-13H2,1H3;1-2H3/b24-15-;;
InChIKeyFICDPNDQASBWET-UMVXWUIHSA-N
XLogP11.98
TPSA119.84 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.02
LogP ≤ 511.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-anilino-7-(2-methoxyethoxy)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one
CID 20790642
2-anilino-7-phenoxy-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one
CID 20790875
2-anilino-7-ethoxy-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one;2-[[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]sulfanyl]acetamide
CID 158266622
2-(cyclohexa-1,5-dien-1-ylamino)-1-phenyl-7-propoxy-5-(trifluoromethyl)-1,8-naphthyridin-4-one;formic acid
CID 142224612
3-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]-N,N-dimethylpropanamide
CID 20790996
2-[[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]amino]-N,N-dimethylacetamide
CID 20790460
3-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]-N-methylpropanamide
CID 67564367
N-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]formamide;ethane;2-methylprop-1-ene;prop-1-ene
CID 142225586
2-anilino-7-(anilinomethyl)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one
CID 20790701
2-anilino-5-(cyclopropylmethoxy)-7-methyl-1-phenyl-1,8-naphthyridin-4-one;(E)-3-anilino-1-[6-[(4-fluorophenyl)methylamino]-2-(N-methylanilino)-4-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one;ethane
CID 142225527
2-anilino-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one;butane;N,N-dimethylformamide
CID 142224726
7-anilino-2-methyl-5-oxo-8-phenyl-1,8-naphthyridine-4-carboxylic acid
CID 20791091

Frequently Asked Questions

What is the IUPAC name of (Z)-3-anilino-3-(N-(3,6-dimethyl-4-propan-2-yloxy-2-pyridinyl)anilino)prop-2-enal;2-anilino-7-(2-methoxyethoxy)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one;ethane?
The IUPAC name of (Z)-3-anilino-3-(N-(3,6-dimethyl-4-propan-2-yloxy-2-pyridinyl)anilino)prop-2-enal;2-anilino-7-(2-methoxyethoxy)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one;ethane (CID 142225380) is (Z)-3-anilino-3-(N-(3,6-dimethyl-4-propan-2-yloxy-2-pyridinyl)anilino)prop-2-enal;2-anilino-7-(2-methoxyethoxy)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one;ethane.
What is the SMILES notation for (Z)-3-anilino-3-(N-(3,6-dimethyl-4-propan-2-yloxy-2-pyridinyl)anilino)prop-2-enal;2-anilino-7-(2-methoxyethoxy)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one;ethane?
The canonical SMILES for (Z)-3-anilino-3-(N-(3,6-dimethyl-4-propan-2-yloxy-2-pyridinyl)anilino)prop-2-enal;2-anilino-7-(2-methoxyethoxy)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one;ethane is CC.COCCOc1cc(C(F)(F)F)c2c(=O)cc(Nc3ccccc3)n(-c3ccccc3)c2n1.Cc1cc(OC(C)C)c(C)c(N(/C(=C\C=O)Nc2ccccc2)c2ccccc2)n1.
What is the InChIKey of (Z)-3-anilino-3-(N-(3,6-dimethyl-4-propan-2-yloxy-2-pyridinyl)anilino)prop-2-enal;2-anilino-7-(2-methoxyethoxy)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one;ethane?
The InChIKey is FICDPNDQASBWET-UMVXWUIHSA-N. The full InChI is InChI=1S/C25H27N3O2.C24H20F3N3O3.C2H6/c1-18(2)30-23-17-19(3)26-25(20(23)4)28(22-13-9-6-10-14-22)24(15-16-29)27-21-11-7-5-8-12-21;1-32-12-13-33-21-14-18(24(25,26)27)22-19(31)15-20(28-16-8-4-2-5-9-16)30(23(22)29-21)17-10-6-3-7-11-17;1-2/h5-18,27H,1-4H3;2-11,14-15,28H,12-13H2,1H3;1-2H3/b24-15-;;.
What are the key properties of (Z)-3-anilino-3-(N-(3,6-dimethyl-4-propan-2-yloxy-2-pyridinyl)anilino)prop-2-enal;2-anilino-7-(2-methoxyethoxy)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one;ethane?
(Z)-3-anilino-3-(N-(3,6-dimethyl-4-propan-2-yloxy-2-pyridinyl)anilino)prop-2-enal;2-anilino-7-(2-methoxyethoxy)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one;ethane has a molecular weight of 887.02 g/mol, XLogP of 11.98, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-anilino-3-(N-(3,6-dimethyl-4-propan-2-yloxy-2-pyridinyl)anilino)prop-2-enal;2-anilino-7-(2-methoxyethoxy)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one;ethane is sourced from PubChem (CID 142225380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).