1-[5-[[4-[4-[[(3S,4R)-3,4-dihydroxypyrrolidin-3-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1H-indol-3-yl]-2,2,2-trifluoroethanone

C23H22F3N7O3 — CID 134279768

About 1-[5-[[4-[4-[[(3S,4R)-3,4-dihydroxypyrrolidin-3-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1H-indol-3-yl]-2,2,2-trifluoroethanone

1-[5-[[4-[4-[[(3S,4R)-3,4-dihydroxypyrrolidin-3-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1H-indol-3-yl]-2,2,2-trifluoroethanone (PubChem CID 134279768) has the molecular formula C23H22F3N7O3 and a molecular weight of 501.47 g/mol. Its IUPAC name is 1-[5-[[4-[4-[[(3S,4R)-3,4-dihydroxypyrrolidin-3-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1H-indol-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

• Compound Name: 1-[5-[[4-[4-[[(3S,4R)-3,4-dihydroxypyrrolidin-3-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1H-indol-3-yl]-2,2,2-trifluoroethanone
• PubChem CID: 134279768
• Molecular Formula: C23H22F3N7O3
• Molecular Weight: 501.47 g/mol
• Exact Mass: 501.17
• IUPAC Name: 1-[5-[[4-[4-[[(3S,4R)-3,4-dihydroxypyrrolidin-3-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1H-indol-3-yl]-2,2,2-trifluoroethanone
• SMILES: Cc1nn(-c2ccnc(Nc3ccc4[nH]cc(C(=O)C(F)(F)F)c4c3)n2)cc1C[C@]1(O)CNC[C@H]1O
• InChI: InChI=1S/C23H22F3N7O3/c1-12-13(7-22(36)11-27-9-18(22)34)10-33(32-12)19-4-5-28-21(31-19)30-14-2-3-17-15(6-14)16(8-29-17)20(35)23(24,25)26/h2-6,8,10,18,27,29,34,36H,7,9,11H2,1H3,(H,28,30,31)/t18-,22+/m1/s1
• InChIKey: VAJADCOLMZEXGE-GCJKJVERSA-N
• XLogP: 2.18
• TPSA: 140.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.47
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[4-[4-[[(3S,4R)-3,4-dihydroxypyrrolidin-3-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1H-indol-3-yl]-2,2,2-trifluoroethanone?

The IUPAC name of 1-[5-[[4-[4-[[(3S,4R)-3,4-dihydroxypyrrolidin-3-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1H-indol-3-yl]-2,2,2-trifluoroethanone (CID 134279768) is 1-[5-[[4-[4-[[(3S,4R)-3,4-dihydroxypyrrolidin-3-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1H-indol-3-yl]-2,2,2-trifluoroethanone.

What is the SMILES notation for 1-[5-[[4-[4-[[(3S,4R)-3,4-dihydroxypyrrolidin-3-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1H-indol-3-yl]-2,2,2-trifluoroethanone?

The canonical SMILES for 1-[5-[[4-[4-[[(3S,4R)-3,4-dihydroxypyrrolidin-3-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1H-indol-3-yl]-2,2,2-trifluoroethanone is Cc1nn(-c2ccnc(Nc3ccc4[nH]cc(C(=O)C(F)(F)F)c4c3)n2)cc1C[C@]1(O)CNC[C@H]1O.

What is the InChIKey of 1-[5-[[4-[4-[[(3S,4R)-3,4-dihydroxypyrrolidin-3-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1H-indol-3-yl]-2,2,2-trifluoroethanone?

The InChIKey is VAJADCOLMZEXGE-GCJKJVERSA-N. The full InChI is InChI=1S/C23H22F3N7O3/c1-12-13(7-22(36)11-27-9-18(22)34)10-33(32-12)19-4-5-28-21(31-19)30-14-2-3-17-15(6-14)16(8-29-17)20(35)23(24,25)26/h2-6,8,10,18,27,29,34,36H,7,9,11H2,1H3,(H,28,30,31)/t18-,22+/m1/s1.

What are the key properties of 1-[5-[[4-[4-[[(3S,4R)-3,4-dihydroxypyrrolidin-3-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1H-indol-3-yl]-2,2,2-trifluoroethanone?

1-[5-[[4-[4-[[(3S,4R)-3,4-dihydroxypyrrolidin-3-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1H-indol-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 501.47 g/mol, XLogP of 2.18, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[4-[4-[[(3S,4R)-3,4-dihydroxypyrrolidin-3-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-1H-indol-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 134279768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).