6-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-2-methyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]-3H-pyrrolo[3,4-c]pyridin-1-one

C26H30F3N5O2 — CID 172592917

About 6-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-2-methyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]-3H-pyrrolo[3,4-c]pyridin-1-one

6-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-2-methyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]-3H-pyrrolo[3,4-c]pyridin-1-one (PubChem CID 172592917) has the molecular formula C26H30F3N5O2 and a molecular weight of 501.55 g/mol. Its IUPAC name is 6-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-2-methyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]-3H-pyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

• Compound Name: 6-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-2-methyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]-3H-pyrrolo[3,4-c]pyridin-1-one
• PubChem CID: 172592917
• Molecular Formula: C26H30F3N5O2
• Molecular Weight: 501.55 g/mol
• Exact Mass: 501.24
• IUPAC Name: 6-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-2-methyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]-3H-pyrrolo[3,4-c]pyridin-1-one
• SMILES: C[C@@H]1CN(c2cc3c(c(C4=CCC(C(F)(F)F)CC4)n2)CN(C)C3=O)C[C@H](c2cnn(C3CC3)c2)O1
• InChI: InChI=1S/C26H30F3N5O2/c1-15-11-33(14-22(36-15)17-10-30-34(12-17)19-7-8-19)23-9-20-21(13-32(2)25(20)35)24(31-23)16-3-5-18(6-4-16)26(27,28)29/h3,9-10,12,15,18-19,22H,4-8,11,13-14H2,1-2H3/t15-,18?,22-/m1/s1
• InChIKey: ZXKNYLSJHXXKSX-HQTYTZTISA-N
• XLogP: 4.91
• TPSA: 63.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.55
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-2-methyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]-3H-pyrrolo[3,4-c]pyridin-1-one?

The IUPAC name of 6-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-2-methyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]-3H-pyrrolo[3,4-c]pyridin-1-one (CID 172592917) is 6-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-2-methyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]-3H-pyrrolo[3,4-c]pyridin-1-one.

What is the SMILES notation for 6-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-2-methyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]-3H-pyrrolo[3,4-c]pyridin-1-one?

The canonical SMILES for 6-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-2-methyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]-3H-pyrrolo[3,4-c]pyridin-1-one is C[C@@H]1CN(c2cc3c(c(C4=CCC(C(F)(F)F)CC4)n2)CN(C)C3=O)C[C@H](c2cnn(C3CC3)c2)O1.

What is the InChIKey of 6-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-2-methyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]-3H-pyrrolo[3,4-c]pyridin-1-one?

The InChIKey is ZXKNYLSJHXXKSX-HQTYTZTISA-N. The full InChI is InChI=1S/C26H30F3N5O2/c1-15-11-33(14-22(36-15)17-10-30-34(12-17)19-7-8-19)23-9-20-21(13-32(2)25(20)35)24(31-23)16-3-5-18(6-4-16)26(27,28)29/h3,9-10,12,15,18-19,22H,4-8,11,13-14H2,1-2H3/t15-,18?,22-/m1/s1.

What are the key properties of 6-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-2-methyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]-3H-pyrrolo[3,4-c]pyridin-1-one?

6-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-2-methyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]-3H-pyrrolo[3,4-c]pyridin-1-one has a molecular weight of 501.55 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-2-methyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]-3H-pyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 172592917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).