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

C32H33F3N6O3 — CID 145220440

IUPACN-[3-cyano-7-ethoxy-4-[4-[(3-methyl-2-pyridinyl)methoxy]-2-(trifluoromethyl)anilino]quinolin-6-yl]-4-(dimethylamino)butanamide
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ncccc4C)cc3C(F)(F)F)c2cc1NC(=O)CCCN(C)C
InChIInChI=1S/C32H33F3N6O3/c1-5-43-29-16-26-23(15-27(29)39-30(42)9-7-13-41(3)4)31(21(17-36)18-38-26)40-25-11-10-22(14-24(25)32(33,34)35)44-19-28-20(2)8-6-12-37-28/h6,8,10-12,14-16,18H,5,7,9,13,19H2,1-4H3,(H,38,40)(H,39,42)
InChIKeyMPDAGVPGHCHPMC-UHFFFAOYSA-N
MW606.65 g/mol
LogP6.83
Rot. Bonds12

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

N-[3-cyano-7-ethoxy-4-[4-[(3-methyl-2-pyridinyl)methoxy]-2-(trifluoromethyl)anilino]quinolin-6-yl]-4-(dimethylamino)butanamide (PubChem CID 145220440) has the molecular formula C32H33F3N6O3 and a molecular weight of 606.65 g/mol. Its IUPAC name is N-[3-cyano-7-ethoxy-4-[4-[(3-methyl-2-pyridinyl)methoxy]-2-(trifluoromethyl)anilino]quinolin-6-yl]-4-(dimethylamino)butanamide.

Molecular Properties

Compound NameN-[3-cyano-7-ethoxy-4-[4-[(3-methyl-2-pyridinyl)methoxy]-2-(trifluoromethyl)anilino]quinolin-6-yl]-4-(dimethylamino)butanamide
PubChem CID145220440
Molecular FormulaC32H33F3N6O3
Molecular Weight606.65 g/mol
Exact Mass606.26
IUPAC NameN-[3-cyano-7-ethoxy-4-[4-[(3-methyl-2-pyridinyl)methoxy]-2-(trifluoromethyl)anilino]quinolin-6-yl]-4-(dimethylamino)butanamide
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ncccc4C)cc3C(F)(F)F)c2cc1NC(=O)CCCN(C)C
InChIInChI=1S/C32H33F3N6O3/c1-5-43-29-16-26-23(15-27(29)39-30(42)9-7-13-41(3)4)31(21(17-36)18-38-26)40-25-11-10-22(14-24(25)32(33,34)35)44-19-28-20(2)8-6-12-37-28/h6,8,10-12,14-16,18H,5,7,9,13,19H2,1-4H3,(H,38,40)(H,39,42)
InChIKeyMPDAGVPGHCHPMC-UHFFFAOYSA-N
XLogP6.83
TPSA112.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.65
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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]-2-(trifluoromethyl)anilino]quinolin-6-yl]-4-(dimethylamino)butanamide?
The IUPAC name of N-[3-cyano-7-ethoxy-4-[4-[(3-methyl-2-pyridinyl)methoxy]-2-(trifluoromethyl)anilino]quinolin-6-yl]-4-(dimethylamino)butanamide (CID 145220440) is N-[3-cyano-7-ethoxy-4-[4-[(3-methyl-2-pyridinyl)methoxy]-2-(trifluoromethyl)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]-2-(trifluoromethyl)anilino]quinolin-6-yl]-4-(dimethylamino)butanamide?
The canonical SMILES for N-[3-cyano-7-ethoxy-4-[4-[(3-methyl-2-pyridinyl)methoxy]-2-(trifluoromethyl)anilino]quinolin-6-yl]-4-(dimethylamino)butanamide is CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ncccc4C)cc3C(F)(F)F)c2cc1NC(=O)CCCN(C)C.
What is the InChIKey of N-[3-cyano-7-ethoxy-4-[4-[(3-methyl-2-pyridinyl)methoxy]-2-(trifluoromethyl)anilino]quinolin-6-yl]-4-(dimethylamino)butanamide?
The InChIKey is MPDAGVPGHCHPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N6O3/c1-5-43-29-16-26-23(15-27(29)39-30(42)9-7-13-41(3)4)31(21(17-36)18-38-26)40-25-11-10-22(14-24(25)32(33,34)35)44-19-28-20(2)8-6-12-37-28/h6,8,10-12,14-16,18H,5,7,9,13,19H2,1-4H3,(H,38,40)(H,39,42).
What are the key properties of N-[3-cyano-7-ethoxy-4-[4-[(3-methyl-2-pyridinyl)methoxy]-2-(trifluoromethyl)anilino]quinolin-6-yl]-4-(dimethylamino)butanamide?
N-[3-cyano-7-ethoxy-4-[4-[(3-methyl-2-pyridinyl)methoxy]-2-(trifluoromethyl)anilino]quinolin-6-yl]-4-(dimethylamino)butanamide has a molecular weight of 606.65 g/mol, XLogP of 6.83, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-7-ethoxy-4-[4-[(3-methyl-2-pyridinyl)methoxy]-2-(trifluoromethyl)anilino]quinolin-6-yl]-4-(dimethylamino)butanamide is sourced from PubChem (CID 145220440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).