4-(1,3-difluoropropan-2-ylamino)-N-[6-(2-methyl-1,3-oxazol-5-yl)cinnolin-3-yl]cyclohexane-1-carboxamide

C22H25F2N5O2 — CID 138587043

About 4-(1,3-difluoropropan-2-ylamino)-N-[6-(2-methyl-1,3-oxazol-5-yl)cinnolin-3-yl]cyclohexane-1-carboxamide

4-(1,3-difluoropropan-2-ylamino)-N-[6-(2-methyl-1,3-oxazol-5-yl)cinnolin-3-yl]cyclohexane-1-carboxamide (PubChem CID 138587043) has the molecular formula C22H25F2N5O2 and a molecular weight of 429.47 g/mol. Its IUPAC name is 4-(1,3-difluoropropan-2-ylamino)-N-[6-(2-methyl-1,3-oxazol-5-yl)cinnolin-3-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-(1,3-difluoropropan-2-ylamino)-N-[6-(2-methyl-1,3-oxazol-5-yl)cinnolin-3-yl]cyclohexane-1-carboxamide
• PubChem CID: 138587043
• Molecular Formula: C22H25F2N5O2
• Molecular Weight: 429.47 g/mol
• Exact Mass: 429.20
• IUPAC Name: 4-(1,3-difluoropropan-2-ylamino)-N-[6-(2-methyl-1,3-oxazol-5-yl)cinnolin-3-yl]cyclohexane-1-carboxamide
• SMILES: Cc1ncc(-c2ccc3nnc(NC(=O)C4CCC(NC(CF)CF)CC4)cc3c2)o1
• InChI: InChI=1S/C22H25F2N5O2/c1-13-25-12-20(31-13)15-4-7-19-16(8-15)9-21(29-28-19)27-22(30)14-2-5-17(6-3-14)26-18(10-23)11-24/h4,7-9,12,14,17-18,26H,2-3,5-6,10-11H2,1H3,(H,27,29,30)
• InChIKey: DBAVPTNYGIJVKA-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 92.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.47
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-difluoropropan-2-ylamino)-N-[6-(2-methyl-1,3-oxazol-5-yl)cinnolin-3-yl]cyclohexane-1-carboxamide?

The IUPAC name of 4-(1,3-difluoropropan-2-ylamino)-N-[6-(2-methyl-1,3-oxazol-5-yl)cinnolin-3-yl]cyclohexane-1-carboxamide (CID 138587043) is 4-(1,3-difluoropropan-2-ylamino)-N-[6-(2-methyl-1,3-oxazol-5-yl)cinnolin-3-yl]cyclohexane-1-carboxamide.

What is the SMILES notation for 4-(1,3-difluoropropan-2-ylamino)-N-[6-(2-methyl-1,3-oxazol-5-yl)cinnolin-3-yl]cyclohexane-1-carboxamide?

The canonical SMILES for 4-(1,3-difluoropropan-2-ylamino)-N-[6-(2-methyl-1,3-oxazol-5-yl)cinnolin-3-yl]cyclohexane-1-carboxamide is Cc1ncc(-c2ccc3nnc(NC(=O)C4CCC(NC(CF)CF)CC4)cc3c2)o1.

What is the InChIKey of 4-(1,3-difluoropropan-2-ylamino)-N-[6-(2-methyl-1,3-oxazol-5-yl)cinnolin-3-yl]cyclohexane-1-carboxamide?

The InChIKey is DBAVPTNYGIJVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N5O2/c1-13-25-12-20(31-13)15-4-7-19-16(8-15)9-21(29-28-19)27-22(30)14-2-5-17(6-3-14)26-18(10-23)11-24/h4,7-9,12,14,17-18,26H,2-3,5-6,10-11H2,1H3,(H,27,29,30).

What are the key properties of 4-(1,3-difluoropropan-2-ylamino)-N-[6-(2-methyl-1,3-oxazol-5-yl)cinnolin-3-yl]cyclohexane-1-carboxamide?

4-(1,3-difluoropropan-2-ylamino)-N-[6-(2-methyl-1,3-oxazol-5-yl)cinnolin-3-yl]cyclohexane-1-carboxamide has a molecular weight of 429.47 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3-difluoropropan-2-ylamino)-N-[6-(2-methyl-1,3-oxazol-5-yl)cinnolin-3-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 138587043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).