1-[5-[[4-[4-[[(3R,4R)-3-aminooxan-4-yl]amino]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1-methylindol-3-yl]-2,2,2-trifluoroethanone

C24H25F3N8O2 — CID 162674900

About 1-[5-[[4-[4-[[(3R,4R)-3-aminooxan-4-yl]amino]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1-methylindol-3-yl]-2,2,2-trifluoroethanone

1-[5-[[4-[4-[[(3R,4R)-3-aminooxan-4-yl]amino]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1-methylindol-3-yl]-2,2,2-trifluoroethanone (PubChem CID 162674900) has the molecular formula C24H25F3N8O2 and a molecular weight of 514.51 g/mol. Its IUPAC name is 1-[5-[[4-[4-[[(3R,4R)-3-aminooxan-4-yl]amino]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1-methylindol-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

• Compound Name: 1-[5-[[4-[4-[[(3R,4R)-3-aminooxan-4-yl]amino]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1-methylindol-3-yl]-2,2,2-trifluoroethanone
• PubChem CID: 162674900
• Molecular Formula: C24H25F3N8O2
• Molecular Weight: 514.51 g/mol
• Exact Mass: 514.21
• IUPAC Name: 1-[5-[[4-[4-[[(3R,4R)-3-aminooxan-4-yl]amino]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1-methylindol-3-yl]-2,2,2-trifluoroethanone
• SMILES: Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(C(=O)C(F)(F)F)cn4C)n2)cc1N[C@@H]1CCOC[C@@H]1N
• InChI: InChI=1S/C24H25F3N8O2/c1-13-19(31-18-6-8-37-12-17(18)28)11-35(33-13)21-5-7-29-23(32-21)30-14-3-4-20-15(9-14)16(10-34(20)2)22(36)24(25,26)27/h3-5,7,9-11,17-18,31H,6,8,12,28H2,1-2H3,(H,29,30,32)/t17-,18+/m0/s1
• InChIKey: QKVTVPBQFHJNPR-ZWKOTPCHSA-N
• XLogP: 3.48
• TPSA: 124.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.51
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[4-[4-[[(3R,4R)-3-aminooxan-4-yl]amino]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1-methylindol-3-yl]-2,2,2-trifluoroethanone?

The IUPAC name of 1-[5-[[4-[4-[[(3R,4R)-3-aminooxan-4-yl]amino]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1-methylindol-3-yl]-2,2,2-trifluoroethanone (CID 162674900) is 1-[5-[[4-[4-[[(3R,4R)-3-aminooxan-4-yl]amino]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1-methylindol-3-yl]-2,2,2-trifluoroethanone.

What is the SMILES notation for 1-[5-[[4-[4-[[(3R,4R)-3-aminooxan-4-yl]amino]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1-methylindol-3-yl]-2,2,2-trifluoroethanone?

The canonical SMILES for 1-[5-[[4-[4-[[(3R,4R)-3-aminooxan-4-yl]amino]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1-methylindol-3-yl]-2,2,2-trifluoroethanone is Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(C(=O)C(F)(F)F)cn4C)n2)cc1N[C@@H]1CCOC[C@@H]1N.

What is the InChIKey of 1-[5-[[4-[4-[[(3R,4R)-3-aminooxan-4-yl]amino]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1-methylindol-3-yl]-2,2,2-trifluoroethanone?

The InChIKey is QKVTVPBQFHJNPR-ZWKOTPCHSA-N. The full InChI is InChI=1S/C24H25F3N8O2/c1-13-19(31-18-6-8-37-12-17(18)28)11-35(33-13)21-5-7-29-23(32-21)30-14-3-4-20-15(9-14)16(10-34(20)2)22(36)24(25,26)27/h3-5,7,9-11,17-18,31H,6,8,12,28H2,1-2H3,(H,29,30,32)/t17-,18+/m0/s1.

What are the key properties of 1-[5-[[4-[4-[[(3R,4R)-3-aminooxan-4-yl]amino]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1-methylindol-3-yl]-2,2,2-trifluoroethanone?

1-[5-[[4-[4-[[(3R,4R)-3-aminooxan-4-yl]amino]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1-methylindol-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 514.51 g/mol, XLogP of 3.48, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[4-[4-[[(3R,4R)-3-aminooxan-4-yl]amino]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1-methylindol-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 162674900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).