[(3R)-3-ethyl-3-hydroxypyrrolidin-1-yl]-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone

C25H29F3N6O2 — CID 145444166

About [(3R)-3-ethyl-3-hydroxypyrrolidin-1-yl]-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone

[(3R)-3-ethyl-3-hydroxypyrrolidin-1-yl]-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone (PubChem CID 145444166) has the molecular formula C25H29F3N6O2 and a molecular weight of 502.54 g/mol. Its IUPAC name is [(3R)-3-ethyl-3-hydroxypyrrolidin-1-yl]-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone.

Molecular Properties

• Compound Name: [(3R)-3-ethyl-3-hydroxypyrrolidin-1-yl]-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone
• PubChem CID: 145444166
• Molecular Formula: C25H29F3N6O2
• Molecular Weight: 502.54 g/mol
• Exact Mass: 502.23
• IUPAC Name: [(3R)-3-ethyl-3-hydroxypyrrolidin-1-yl]-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone
• SMILES: CC[C@@]1(O)CCN(C(=O)c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)C1
• InChI: InChI=1S/C25H29F3N6O2/c1-2-24(36)7-9-34(14-24)22(35)15-5-6-17-18(12-30-20(17)10-15)21-19(25(26,27)28)13-31-23(33-21)32-16-4-3-8-29-11-16/h5-6,10,12-13,16,29-30,36H,2-4,7-9,11,14H2,1H3,(H,31,32,33)/t16-,24+/m0/s1
• InChIKey: VYQTWOHAGUWLGB-UPCLLVRISA-N
• XLogP: 3.79
• TPSA: 106.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.54
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-ethyl-3-hydroxypyrrolidin-1-yl]-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone?

The IUPAC name of [(3R)-3-ethyl-3-hydroxypyrrolidin-1-yl]-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone (CID 145444166) is [(3R)-3-ethyl-3-hydroxypyrrolidin-1-yl]-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone.

What is the SMILES notation for [(3R)-3-ethyl-3-hydroxypyrrolidin-1-yl]-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone?

The canonical SMILES for [(3R)-3-ethyl-3-hydroxypyrrolidin-1-yl]-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone is CC[C@@]1(O)CCN(C(=O)c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)C1.

What is the InChIKey of [(3R)-3-ethyl-3-hydroxypyrrolidin-1-yl]-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone?

The InChIKey is VYQTWOHAGUWLGB-UPCLLVRISA-N. The full InChI is InChI=1S/C25H29F3N6O2/c1-2-24(36)7-9-34(14-24)22(35)15-5-6-17-18(12-30-20(17)10-15)21-19(25(26,27)28)13-31-23(33-21)32-16-4-3-8-29-11-16/h5-6,10,12-13,16,29-30,36H,2-4,7-9,11,14H2,1H3,(H,31,32,33)/t16-,24+/m0/s1.

What are the key properties of [(3R)-3-ethyl-3-hydroxypyrrolidin-1-yl]-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone?

[(3R)-3-ethyl-3-hydroxypyrrolidin-1-yl]-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone has a molecular weight of 502.54 g/mol, XLogP of 3.79, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-ethyl-3-hydroxypyrrolidin-1-yl]-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone is sourced from PubChem (CID 145444166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).