6-chloro-7-fluoro-4-N-[5-methyl-1-[[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide

C25H22ClF4N7O4 — CID 118172287

About 6-chloro-7-fluoro-4-N-[5-methyl-1-[[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide

6-chloro-7-fluoro-4-N-[5-methyl-1-[[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide (PubChem CID 118172287) has the molecular formula C25H22ClF4N7O4 and a molecular weight of 595.94 g/mol. Its IUPAC name is 6-chloro-7-fluoro-4-N-[5-methyl-1-[[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide.

Molecular Properties

• Compound Name: 6-chloro-7-fluoro-4-N-[5-methyl-1-[[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
• PubChem CID: 118172287
• Molecular Formula: C25H22ClF4N7O4
• Molecular Weight: 595.94 g/mol
• Exact Mass: 595.14
• IUPAC Name: 6-chloro-7-fluoro-4-N-[5-methyl-1-[[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
• SMILES: Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)c(Cl)cc23)c(C(F)(F)F)nn1Cc1cc(CN2CCOCC2)on1
• InChI: InChI=1S/C25H22ClF4N7O4/c1-12-21(33-24(39)16-8-20(23(31)38)32-19-9-18(27)17(26)7-15(16)19)22(25(28,29)30)34-37(12)10-13-6-14(41-35-13)11-36-2-4-40-5-3-36/h6-9H,2-5,10-11H2,1H3,(H2,31,38)(H,33,39)
• InChIKey: IORPKTCQKCZGNB-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 141.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.94
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-fluoro-4-N-[5-methyl-1-[[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?

The IUPAC name of 6-chloro-7-fluoro-4-N-[5-methyl-1-[[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide (CID 118172287) is 6-chloro-7-fluoro-4-N-[5-methyl-1-[[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide.

What is the SMILES notation for 6-chloro-7-fluoro-4-N-[5-methyl-1-[[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?

The canonical SMILES for 6-chloro-7-fluoro-4-N-[5-methyl-1-[[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide is Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)c(Cl)cc23)c(C(F)(F)F)nn1Cc1cc(CN2CCOCC2)on1.

What is the InChIKey of 6-chloro-7-fluoro-4-N-[5-methyl-1-[[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?

The InChIKey is IORPKTCQKCZGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF4N7O4/c1-12-21(33-24(39)16-8-20(23(31)38)32-19-9-18(27)17(26)7-15(16)19)22(25(28,29)30)34-37(12)10-13-6-14(41-35-13)11-36-2-4-40-5-3-36/h6-9H,2-5,10-11H2,1H3,(H2,31,38)(H,33,39).

What are the key properties of 6-chloro-7-fluoro-4-N-[5-methyl-1-[[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?

6-chloro-7-fluoro-4-N-[5-methyl-1-[[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide has a molecular weight of 595.94 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-7-fluoro-4-N-[5-methyl-1-[[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide is sourced from PubChem (CID 118172287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).