carbon dioxide;N-[(2-chloro-6-fluorophenyl)methyl]-6-[3-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine

C22H18ClF4N5O3 — CID 161137857

About carbon dioxide;N-[(2-chloro-6-fluorophenyl)methyl]-6-[3-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine

carbon dioxide;N-[(2-chloro-6-fluorophenyl)methyl]-6-[3-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine (PubChem CID 161137857) has the molecular formula C22H18ClF4N5O3 and a molecular weight of 511.86 g/mol. Its IUPAC name is carbon dioxide;N-[(2-chloro-6-fluorophenyl)methyl]-6-[3-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine.

Molecular Properties

• Compound Name: carbon dioxide;N-[(2-chloro-6-fluorophenyl)methyl]-6-[3-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine
• PubChem CID: 161137857
• Molecular Formula: C22H18ClF4N5O3
• Molecular Weight: 511.86 g/mol
• Exact Mass: 511.10
• IUPAC Name: carbon dioxide;N-[(2-chloro-6-fluorophenyl)methyl]-6-[3-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine
• SMILES: CC1(C)CC(c2cc(C(F)(F)F)n(-c3ccc(NCc4c(F)cccc4Cl)cn3)n2)=NO1.O=C=O
• InChI: InChI=1S/C21H18ClF4N5O.CO2/c1-20(2)9-17(30-32-20)16-8-18(21(24,25)26)31(29-16)19-7-6-12(10-28-19)27-11-13-14(22)4-3-5-15(13)23;2-1-3/h3-8,10,27H,9,11H2,1-2H3
• InChIKey: UNAOKPQJAWSIPG-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 98.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.86
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;N-[(2-chloro-6-fluorophenyl)methyl]-6-[3-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine?

The IUPAC name of carbon dioxide;N-[(2-chloro-6-fluorophenyl)methyl]-6-[3-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine (CID 161137857) is carbon dioxide;N-[(2-chloro-6-fluorophenyl)methyl]-6-[3-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine.

What is the SMILES notation for carbon dioxide;N-[(2-chloro-6-fluorophenyl)methyl]-6-[3-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine?

The canonical SMILES for carbon dioxide;N-[(2-chloro-6-fluorophenyl)methyl]-6-[3-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine is CC1(C)CC(c2cc(C(F)(F)F)n(-c3ccc(NCc4c(F)cccc4Cl)cn3)n2)=NO1.O=C=O.

What is the InChIKey of carbon dioxide;N-[(2-chloro-6-fluorophenyl)methyl]-6-[3-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine?

The InChIKey is UNAOKPQJAWSIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF4N5O.CO2/c1-20(2)9-17(30-32-20)16-8-18(21(24,25)26)31(29-16)19-7-6-12(10-28-19)27-11-13-14(22)4-3-5-15(13)23;2-1-3/h3-8,10,27H,9,11H2,1-2H3;.

What are the key properties of carbon dioxide;N-[(2-chloro-6-fluorophenyl)methyl]-6-[3-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine?

carbon dioxide;N-[(2-chloro-6-fluorophenyl)methyl]-6-[3-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine has a molecular weight of 511.86 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;N-[(2-chloro-6-fluorophenyl)methyl]-6-[3-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine is sourced from PubChem (CID 161137857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).