N-[3-cyano-7-ethoxy-4-[4-[(3-methyl-2-pyridinyl)methoxy]-3-(trifluoromethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)butanamide

C32H33F3N6O4 — CID 145220719

IUPACN-[3-cyano-7-ethoxy-4-[4-[(3-methyl-2-pyridinyl)methoxy]-3-(trifluoromethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)butanamide
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ncccc4C)c(OC(F)(F)F)c3)c2cc1NC(=O)CCCN(C)C
InChIInChI=1S/C32H33F3N6O4/c1-5-43-28-16-24-23(15-25(28)40-30(42)9-7-13-41(3)4)31(21(17-36)18-38-24)39-22-10-11-27(29(14-22)45-32(33,34)35)44-19-26-20(2)8-6-12-37-26/h6,8,10-12,14-16,18H,5,7,9,13,19H2,1-4H3,(H,38,39)(H,40,42)
InChIKeyIBOVLFFYQWKZFN-UHFFFAOYSA-N
MW622.65 g/mol
LogP6.71
Rot. Bonds13

About N-[3-cyano-7-ethoxy-4-[4-[(3-methyl-2-pyridinyl)methoxy]-3-(trifluoromethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)butanamide

N-[3-cyano-7-ethoxy-4-[4-[(3-methyl-2-pyridinyl)methoxy]-3-(trifluoromethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)butanamide (PubChem CID 145220719) has the molecular formula C32H33F3N6O4 and a molecular weight of 622.65 g/mol. Its IUPAC name is N-[3-cyano-7-ethoxy-4-[4-[(3-methyl-2-pyridinyl)methoxy]-3-(trifluoromethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)butanamide.

Molecular Properties

Compound NameN-[3-cyano-7-ethoxy-4-[4-[(3-methyl-2-pyridinyl)methoxy]-3-(trifluoromethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)butanamide
PubChem CID145220719
Molecular FormulaC32H33F3N6O4
Molecular Weight622.65 g/mol
Exact Mass622.25
IUPAC NameN-[3-cyano-7-ethoxy-4-[4-[(3-methyl-2-pyridinyl)methoxy]-3-(trifluoromethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)butanamide
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ncccc4C)c(OC(F)(F)F)c3)c2cc1NC(=O)CCCN(C)C
InChIInChI=1S/C32H33F3N6O4/c1-5-43-28-16-24-23(15-25(28)40-30(42)9-7-13-41(3)4)31(21(17-36)18-38-24)39-22-10-11-27(29(14-22)45-32(33,34)35)44-19-26-20(2)8-6-12-37-26/h6,8,10-12,14-16,18H,5,7,9,13,19H2,1-4H3,(H,38,39)(H,40,42)
InChIKeyIBOVLFFYQWKZFN-UHFFFAOYSA-N
XLogP6.71
TPSA121.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.65
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-7-ethoxy-4-[4-[(3-methyl-2-pyridinyl)methoxy]-3-(trifluoromethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)butanamide?
The IUPAC name of N-[3-cyano-7-ethoxy-4-[4-[(3-methyl-2-pyridinyl)methoxy]-3-(trifluoromethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)butanamide (CID 145220719) is N-[3-cyano-7-ethoxy-4-[4-[(3-methyl-2-pyridinyl)methoxy]-3-(trifluoromethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)butanamide.
What is the SMILES notation for N-[3-cyano-7-ethoxy-4-[4-[(3-methyl-2-pyridinyl)methoxy]-3-(trifluoromethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)butanamide?
The canonical SMILES for N-[3-cyano-7-ethoxy-4-[4-[(3-methyl-2-pyridinyl)methoxy]-3-(trifluoromethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)butanamide is CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ncccc4C)c(OC(F)(F)F)c3)c2cc1NC(=O)CCCN(C)C.
What is the InChIKey of N-[3-cyano-7-ethoxy-4-[4-[(3-methyl-2-pyridinyl)methoxy]-3-(trifluoromethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)butanamide?
The InChIKey is IBOVLFFYQWKZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N6O4/c1-5-43-28-16-24-23(15-25(28)40-30(42)9-7-13-41(3)4)31(21(17-36)18-38-24)39-22-10-11-27(29(14-22)45-32(33,34)35)44-19-26-20(2)8-6-12-37-26/h6,8,10-12,14-16,18H,5,7,9,13,19H2,1-4H3,(H,38,39)(H,40,42).
What are the key properties of N-[3-cyano-7-ethoxy-4-[4-[(3-methyl-2-pyridinyl)methoxy]-3-(trifluoromethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)butanamide?
N-[3-cyano-7-ethoxy-4-[4-[(3-methyl-2-pyridinyl)methoxy]-3-(trifluoromethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)butanamide has a molecular weight of 622.65 g/mol, XLogP of 6.71, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-7-ethoxy-4-[4-[(3-methyl-2-pyridinyl)methoxy]-3-(trifluoromethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)butanamide is sourced from PubChem (CID 145220719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).