N-[3-cyano-7-ethoxy-4-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)butanamide

C30H31FN6O3 — CID 145220661

IUPACN-[3-cyano-7-ethoxy-4-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)butanamide
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(F)c3)c2cc1NC(=O)CCCN(C)C
InChIInChI=1S/C30H31FN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-6,8,10-12,14-16,18H,4,7,9,13,19H2,1-3H3,(H,34,35)(H,36,38)
InChIKeyRIUCXIZLRCRCFO-UHFFFAOYSA-N
MW542.62 g/mol
LogP5.64
Rot. Bonds12

About N-[3-cyano-7-ethoxy-4-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)butanamide

N-[3-cyano-7-ethoxy-4-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)butanamide (PubChem CID 145220661) has the molecular formula C30H31FN6O3 and a molecular weight of 542.62 g/mol. Its IUPAC name is N-[3-cyano-7-ethoxy-4-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)butanamide.

Molecular Properties

Compound NameN-[3-cyano-7-ethoxy-4-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)butanamide
PubChem CID145220661
Molecular FormulaC30H31FN6O3
Molecular Weight542.62 g/mol
Exact Mass542.24
IUPAC NameN-[3-cyano-7-ethoxy-4-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)butanamide
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(F)c3)c2cc1NC(=O)CCCN(C)C
InChIInChI=1S/C30H31FN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-6,8,10-12,14-16,18H,4,7,9,13,19H2,1-3H3,(H,34,35)(H,36,38)
InChIKeyRIUCXIZLRCRCFO-UHFFFAOYSA-N
XLogP5.64
TPSA112.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.62
LogP ≤ 55.64
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-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)butanamide?
The IUPAC name of N-[3-cyano-7-ethoxy-4-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)butanamide (CID 145220661) is N-[3-cyano-7-ethoxy-4-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)butanamide.
What is the SMILES notation for N-[3-cyano-7-ethoxy-4-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)butanamide?
The canonical SMILES for N-[3-cyano-7-ethoxy-4-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)butanamide is CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(F)c3)c2cc1NC(=O)CCCN(C)C.
What is the InChIKey of N-[3-cyano-7-ethoxy-4-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)butanamide?
The InChIKey is RIUCXIZLRCRCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-6,8,10-12,14-16,18H,4,7,9,13,19H2,1-3H3,(H,34,35)(H,36,38).
What are the key properties of N-[3-cyano-7-ethoxy-4-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)butanamide?
N-[3-cyano-7-ethoxy-4-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)butanamide has a molecular weight of 542.62 g/mol, XLogP of 5.64, 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-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)butanamide is sourced from PubChem (CID 145220661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).