N-[4-[2-chloro-4-[[3-(trifluoromethyl)-2-pyridinyl]methoxy]anilino]-3-cyano-7-methylquinolin-6-yl]-4-(dimethylamino)butanamide

C30H28ClF3N6O2 — CID 159239064

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

N-[4-[2-chloro-4-[[3-(trifluoromethyl)-2-pyridinyl]methoxy]anilino]-3-cyano-7-methylquinolin-6-yl]-4-(dimethylamino)butanamide (PubChem CID 159239064) has the molecular formula C30H28ClF3N6O2 and a molecular weight of 597.04 g/mol. Its IUPAC name is N-[4-[2-chloro-4-[[3-(trifluoromethyl)-2-pyridinyl]methoxy]anilino]-3-cyano-7-methylquinolin-6-yl]-4-(dimethylamino)butanamide.

Molecular Properties

• Compound Name: N-[4-[2-chloro-4-[[3-(trifluoromethyl)-2-pyridinyl]methoxy]anilino]-3-cyano-7-methylquinolin-6-yl]-4-(dimethylamino)butanamide
• PubChem CID: 159239064
• Molecular Formula: C30H28ClF3N6O2
• Molecular Weight: 597.04 g/mol
• Exact Mass: 596.19
• IUPAC Name: N-[4-[2-chloro-4-[[3-(trifluoromethyl)-2-pyridinyl]methoxy]anilino]-3-cyano-7-methylquinolin-6-yl]-4-(dimethylamino)butanamide
• SMILES: Cc1cc2ncc(C#N)c(Nc3ccc(OCc4ncccc4C(F)(F)F)cc3Cl)c2cc1NC(=O)CCCN(C)C
• InChI: InChI=1S/C30H28ClF3N6O2/c1-18-12-26-21(14-25(18)38-28(41)7-5-11-40(2)3)29(19(15-35)16-37-26)39-24-9-8-20(13-23(24)31)42-17-27-22(30(32,33)34)6-4-10-36-27/h4,6,8-10,12-14,16H,5,7,11,17H2,1-3H3,(H,37,39)(H,38,41)
• InChIKey: KTVMXWQTDHTCEB-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 103.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.04
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-chloro-4-[[3-(trifluoromethyl)-2-pyridinyl]methoxy]anilino]-3-cyano-7-methylquinolin-6-yl]-4-(dimethylamino)butanamide?

The IUPAC name of N-[4-[2-chloro-4-[[3-(trifluoromethyl)-2-pyridinyl]methoxy]anilino]-3-cyano-7-methylquinolin-6-yl]-4-(dimethylamino)butanamide (CID 159239064) is N-[4-[2-chloro-4-[[3-(trifluoromethyl)-2-pyridinyl]methoxy]anilino]-3-cyano-7-methylquinolin-6-yl]-4-(dimethylamino)butanamide.

What is the SMILES notation for N-[4-[2-chloro-4-[[3-(trifluoromethyl)-2-pyridinyl]methoxy]anilino]-3-cyano-7-methylquinolin-6-yl]-4-(dimethylamino)butanamide?

The canonical SMILES for N-[4-[2-chloro-4-[[3-(trifluoromethyl)-2-pyridinyl]methoxy]anilino]-3-cyano-7-methylquinolin-6-yl]-4-(dimethylamino)butanamide is Cc1cc2ncc(C#N)c(Nc3ccc(OCc4ncccc4C(F)(F)F)cc3Cl)c2cc1NC(=O)CCCN(C)C.

What is the InChIKey of N-[4-[2-chloro-4-[[3-(trifluoromethyl)-2-pyridinyl]methoxy]anilino]-3-cyano-7-methylquinolin-6-yl]-4-(dimethylamino)butanamide?

The InChIKey is KTVMXWQTDHTCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClF3N6O2/c1-18-12-26-21(14-25(18)38-28(41)7-5-11-40(2)3)29(19(15-35)16-37-26)39-24-9-8-20(13-23(24)31)42-17-27-22(30(32,33)34)6-4-10-36-27/h4,6,8-10,12-14,16H,5,7,11,17H2,1-3H3,(H,37,39)(H,38,41).

What are the key properties of N-[4-[2-chloro-4-[[3-(trifluoromethyl)-2-pyridinyl]methoxy]anilino]-3-cyano-7-methylquinolin-6-yl]-4-(dimethylamino)butanamide?

N-[4-[2-chloro-4-[[3-(trifluoromethyl)-2-pyridinyl]methoxy]anilino]-3-cyano-7-methylquinolin-6-yl]-4-(dimethylamino)butanamide has a molecular weight of 597.04 g/mol, XLogP of 7.09, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-chloro-4-[[3-(trifluoromethyl)-2-pyridinyl]methoxy]anilino]-3-cyano-7-methylquinolin-6-yl]-4-(dimethylamino)butanamide is sourced from PubChem (CID 159239064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).