6-methyl-2-[6-[[(1S,3S)-3-[[6-(trifluoromethyl)-1,2,4-triazin-3-yl]amino]cyclopentyl]amino]-3-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one

C22H21F3N8O — CID 171512434

About 6-methyl-2-[6-[[(1S,3S)-3-[[6-(trifluoromethyl)-1,2,4-triazin-3-yl]amino]cyclopentyl]amino]-3-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one

6-methyl-2-[6-[[(1S,3S)-3-[[6-(trifluoromethyl)-1,2,4-triazin-3-yl]amino]cyclopentyl]amino]-3-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one (PubChem CID 171512434) has the molecular formula C22H21F3N8O and a molecular weight of 470.46 g/mol. Its IUPAC name is 6-methyl-2-[6-[[(1S,3S)-3-[[6-(trifluoromethyl)-1,2,4-triazin-3-yl]amino]cyclopentyl]amino]-3-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

• Compound Name: 6-methyl-2-[6-[[(1S,3S)-3-[[6-(trifluoromethyl)-1,2,4-triazin-3-yl]amino]cyclopentyl]amino]-3-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one
• PubChem CID: 171512434
• Molecular Formula: C22H21F3N8O
• Molecular Weight: 470.46 g/mol
• Exact Mass: 470.18
• IUPAC Name: 6-methyl-2-[6-[[(1S,3S)-3-[[6-(trifluoromethyl)-1,2,4-triazin-3-yl]amino]cyclopentyl]amino]-3-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one
• SMILES: Cc1cc2c(cn1)CN(c1ccc(N[C@H]3CC[C@H](Nc4ncc(C(F)(F)F)nn4)C3)nc1)C2=O
• InChI: InChI=1S/C22H21F3N8O/c1-12-6-17-13(8-26-12)11-33(20(17)34)16-4-5-19(27-9-16)29-14-2-3-15(7-14)30-21-28-10-18(31-32-21)22(23,24)25/h4-6,8-10,14-15H,2-3,7,11H2,1H3,(H,27,29)(H,28,30,32)/t14-,15-/m0/s1
• InChIKey: HNCOSPIWHYALLJ-GJZGRUSLSA-N
• XLogP: 3.59
• TPSA: 108.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.46
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[6-[[(1S,3S)-3-[[6-(trifluoromethyl)-1,2,4-triazin-3-yl]amino]cyclopentyl]amino]-3-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one?

The IUPAC name of 6-methyl-2-[6-[[(1S,3S)-3-[[6-(trifluoromethyl)-1,2,4-triazin-3-yl]amino]cyclopentyl]amino]-3-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one (CID 171512434) is 6-methyl-2-[6-[[(1S,3S)-3-[[6-(trifluoromethyl)-1,2,4-triazin-3-yl]amino]cyclopentyl]amino]-3-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one.

What is the SMILES notation for 6-methyl-2-[6-[[(1S,3S)-3-[[6-(trifluoromethyl)-1,2,4-triazin-3-yl]amino]cyclopentyl]amino]-3-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one?

The canonical SMILES for 6-methyl-2-[6-[[(1S,3S)-3-[[6-(trifluoromethyl)-1,2,4-triazin-3-yl]amino]cyclopentyl]amino]-3-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one is Cc1cc2c(cn1)CN(c1ccc(N[C@H]3CC[C@H](Nc4ncc(C(F)(F)F)nn4)C3)nc1)C2=O.

What is the InChIKey of 6-methyl-2-[6-[[(1S,3S)-3-[[6-(trifluoromethyl)-1,2,4-triazin-3-yl]amino]cyclopentyl]amino]-3-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one?

The InChIKey is HNCOSPIWHYALLJ-GJZGRUSLSA-N. The full InChI is InChI=1S/C22H21F3N8O/c1-12-6-17-13(8-26-12)11-33(20(17)34)16-4-5-19(27-9-16)29-14-2-3-15(7-14)30-21-28-10-18(31-32-21)22(23,24)25/h4-6,8-10,14-15H,2-3,7,11H2,1H3,(H,27,29)(H,28,30,32)/t14-,15-/m0/s1.

What are the key properties of 6-methyl-2-[6-[[(1S,3S)-3-[[6-(trifluoromethyl)-1,2,4-triazin-3-yl]amino]cyclopentyl]amino]-3-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one?

6-methyl-2-[6-[[(1S,3S)-3-[[6-(trifluoromethyl)-1,2,4-triazin-3-yl]amino]cyclopentyl]amino]-3-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one has a molecular weight of 470.46 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-2-[6-[[(1S,3S)-3-[[6-(trifluoromethyl)-1,2,4-triazin-3-yl]amino]cyclopentyl]amino]-3-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 171512434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).