4-[[(8R)-8-ethyl-6-[2-[6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]acetyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]oxy]-1H-pyrrolo[2,3-b]pyridine-2-carbonitrile

C32H32F3N7O3 — CID 161325988

About 4-[[(8R)-8-ethyl-6-[2-[6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]acetyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]oxy]-1H-pyrrolo[2,3-b]pyridine-2-carbonitrile

4-[[(8R)-8-ethyl-6-[2-[6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]acetyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]oxy]-1H-pyrrolo[2,3-b]pyridine-2-carbonitrile (PubChem CID 161325988) has the molecular formula C32H32F3N7O3 and a molecular weight of 619.65 g/mol. Its IUPAC name is 4-[[(8R)-8-ethyl-6-[2-[6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]acetyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]oxy]-1H-pyrrolo[2,3-b]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[[(8R)-8-ethyl-6-[2-[6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]acetyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]oxy]-1H-pyrrolo[2,3-b]pyridine-2-carbonitrile
• PubChem CID: 161325988
• Molecular Formula: C32H32F3N7O3
• Molecular Weight: 619.65 g/mol
• Exact Mass: 619.25
• IUPAC Name: 4-[[(8R)-8-ethyl-6-[2-[6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]acetyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]oxy]-1H-pyrrolo[2,3-b]pyridine-2-carbonitrile
• SMILES: CC[C@@H]1CN(C(=O)Cc2cnc(OC3CCN(C)CC3)c(C(F)(F)F)c2)Cc2cc(Oc3ccnc4[nH]c(C#N)cc34)cnc21
• InChI: InChI=1S/C32H32F3N7O3/c1-3-20-17-42(18-21-12-24(16-38-29(20)21)44-27-4-7-37-30-25(27)13-22(14-36)40-30)28(43)11-19-10-26(32(33,34)35)31(39-15-19)45-23-5-8-41(2)9-6-23/h4,7,10,12-13,15-16,20,23H,3,5-6,8-9,11,17-18H2,1-2H3,(H,37,40)/t20-/m1/s1
• InChIKey: VKTVBCLRTSFNSD-HXUWFJFHSA-N
• XLogP: 5.59
• TPSA: 120.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.65
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[(8R)-8-ethyl-6-[2-[6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]acetyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]oxy]-1H-pyrrolo[2,3-b]pyridine-2-carbonitrile?

The IUPAC name of 4-[[(8R)-8-ethyl-6-[2-[6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]acetyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]oxy]-1H-pyrrolo[2,3-b]pyridine-2-carbonitrile (CID 161325988) is 4-[[(8R)-8-ethyl-6-[2-[6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]acetyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]oxy]-1H-pyrrolo[2,3-b]pyridine-2-carbonitrile.

What is the SMILES notation for 4-[[(8R)-8-ethyl-6-[2-[6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]acetyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]oxy]-1H-pyrrolo[2,3-b]pyridine-2-carbonitrile?

The canonical SMILES for 4-[[(8R)-8-ethyl-6-[2-[6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]acetyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]oxy]-1H-pyrrolo[2,3-b]pyridine-2-carbonitrile is CC[C@@H]1CN(C(=O)Cc2cnc(OC3CCN(C)CC3)c(C(F)(F)F)c2)Cc2cc(Oc3ccnc4[nH]c(C#N)cc34)cnc21.

What is the InChIKey of 4-[[(8R)-8-ethyl-6-[2-[6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]acetyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]oxy]-1H-pyrrolo[2,3-b]pyridine-2-carbonitrile?

The InChIKey is VKTVBCLRTSFNSD-HXUWFJFHSA-N. The full InChI is InChI=1S/C32H32F3N7O3/c1-3-20-17-42(18-21-12-24(16-38-29(20)21)44-27-4-7-37-30-25(27)13-22(14-36)40-30)28(43)11-19-10-26(32(33,34)35)31(39-15-19)45-23-5-8-41(2)9-6-23/h4,7,10,12-13,15-16,20,23H,3,5-6,8-9,11,17-18H2,1-2H3,(H,37,40)/t20-/m1/s1.

What are the key properties of 4-[[(8R)-8-ethyl-6-[2-[6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]acetyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]oxy]-1H-pyrrolo[2,3-b]pyridine-2-carbonitrile?

4-[[(8R)-8-ethyl-6-[2-[6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]acetyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]oxy]-1H-pyrrolo[2,3-b]pyridine-2-carbonitrile has a molecular weight of 619.65 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(8R)-8-ethyl-6-[2-[6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]acetyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]oxy]-1H-pyrrolo[2,3-b]pyridine-2-carbonitrile is sourced from PubChem (CID 161325988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).