(3R)-4-[6-[5-methoxy-1-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine

C27H31F3N8O2 — CID 155376249

About (3R)-4-[6-[5-methoxy-1-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine

(3R)-4-[6-[5-methoxy-1-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine (PubChem CID 155376249) has the molecular formula C27H31F3N8O2 and a molecular weight of 556.59 g/mol. Its IUPAC name is (3R)-4-[6-[5-methoxy-1-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine.

Molecular Properties

• Compound Name: (3R)-4-[6-[5-methoxy-1-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine
• PubChem CID: 155376249
• Molecular Formula: C27H31F3N8O2
• Molecular Weight: 556.59 g/mol
• Exact Mass: 556.25
• IUPAC Name: (3R)-4-[6-[5-methoxy-1-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine
• SMILES: COc1c(-c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)c(C(F)(F)F)nn1C1CCN(C)CC1
• InChI: InChI=1S/C27H31F3N8O2/c1-16-15-40-13-12-37(16)21-14-20(33-25(34-21)19-5-9-32-24-18(19)4-8-31-24)22-23(27(28,29)30)35-38(26(22)39-3)17-6-10-36(2)11-7-17/h4-5,8-9,14,16-17H,6-7,10-13,15H2,1-3H3,(H,31,32)/t16-/m1/s1
• InChIKey: DECQGZAVKSVTKS-MRXNPFEDSA-N
• XLogP: 4.40
• TPSA: 97.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.59
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[6-[5-methoxy-1-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine?

The IUPAC name of (3R)-4-[6-[5-methoxy-1-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine (CID 155376249) is (3R)-4-[6-[5-methoxy-1-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine.

What is the SMILES notation for (3R)-4-[6-[5-methoxy-1-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine?

The canonical SMILES for (3R)-4-[6-[5-methoxy-1-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine is COc1c(-c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)c(C(F)(F)F)nn1C1CCN(C)CC1.

What is the InChIKey of (3R)-4-[6-[5-methoxy-1-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine?

The InChIKey is DECQGZAVKSVTKS-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H31F3N8O2/c1-16-15-40-13-12-37(16)21-14-20(33-25(34-21)19-5-9-32-24-18(19)4-8-31-24)22-23(27(28,29)30)35-38(26(22)39-3)17-6-10-36(2)11-7-17/h4-5,8-9,14,16-17H,6-7,10-13,15H2,1-3H3,(H,31,32)/t16-/m1/s1.

What are the key properties of (3R)-4-[6-[5-methoxy-1-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine?

(3R)-4-[6-[5-methoxy-1-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine has a molecular weight of 556.59 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[6-[5-methoxy-1-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine is sourced from PubChem (CID 155376249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).