4-(difluoromethoxy)-N-[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]-5-quinoxalin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine

C24H24F3N7O2 — CID 170642423

About 4-(difluoromethoxy)-N-[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]-5-quinoxalin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine

4-(difluoromethoxy)-N-[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]-5-quinoxalin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 170642423) has the molecular formula C24H24F3N7O2 and a molecular weight of 499.50 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]-5-quinoxalin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

• Compound Name: 4-(difluoromethoxy)-N-[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]-5-quinoxalin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine
• PubChem CID: 170642423
• Molecular Formula: C24H24F3N7O2
• Molecular Weight: 499.50 g/mol
• Exact Mass: 499.19
• IUPAC Name: 4-(difluoromethoxy)-N-[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]-5-quinoxalin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine
• SMILES: CC1(N2CC[C@H](Nc3nc(OC(F)F)c4c(-c5ccc6nccnc6c5)ccn4n3)[C@H](F)C2)COC1
• InChI: InChI=1S/C24H24F3N7O2/c1-24(12-35-13-24)33-8-5-17(16(25)11-33)30-23-31-21(36-22(26)27)20-15(4-9-34(20)32-23)14-2-3-18-19(10-14)29-7-6-28-18/h2-4,6-7,9-10,16-17,22H,5,8,11-13H2,1H3,(H,30,32)/t16-,17+/m1/s1
• InChIKey: KYURAAITJHRLDB-SJORKVTESA-N
• XLogP: 3.55
• TPSA: 89.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.50
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]-5-quinoxalin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine?

The IUPAC name of 4-(difluoromethoxy)-N-[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]-5-quinoxalin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 170642423) is 4-(difluoromethoxy)-N-[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]-5-quinoxalin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine.

What is the SMILES notation for 4-(difluoromethoxy)-N-[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]-5-quinoxalin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine?

The canonical SMILES for 4-(difluoromethoxy)-N-[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]-5-quinoxalin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine is CC1(N2CC[C@H](Nc3nc(OC(F)F)c4c(-c5ccc6nccnc6c5)ccn4n3)[C@H](F)C2)COC1.

What is the InChIKey of 4-(difluoromethoxy)-N-[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]-5-quinoxalin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine?

The InChIKey is KYURAAITJHRLDB-SJORKVTESA-N. The full InChI is InChI=1S/C24H24F3N7O2/c1-24(12-35-13-24)33-8-5-17(16(25)11-33)30-23-31-21(36-22(26)27)20-15(4-9-34(20)32-23)14-2-3-18-19(10-14)29-7-6-28-18/h2-4,6-7,9-10,16-17,22H,5,8,11-13H2,1H3,(H,30,32)/t16-,17+/m1/s1.

What are the key properties of 4-(difluoromethoxy)-N-[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]-5-quinoxalin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine?

4-(difluoromethoxy)-N-[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]-5-quinoxalin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 499.50 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(difluoromethoxy)-N-[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]-5-quinoxalin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 170642423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).