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

C27H31F3N8O2 — CID 155376061

IUPAC(3R)-4-[2-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine
SMILESCOc1cc(-c2nc(-c3c(C)nn(C4CCNCC4)c3C(F)(F)F)cc(N3CCOC[C@H]3C)n2)c2cc[nH]c2n1
InChIInChI=1S/C27H31F3N8O2/c1-15-14-40-11-10-37(15)21-13-20(33-26(34-21)19-12-22(39-3)35-25-18(19)6-9-32-25)23-16(2)36-38(24(23)27(28,29)30)17-4-7-31-8-5-17/h6,9,12-13,15,17,31H,4-5,7-8,10-11,14H2,1-3H3,(H,32,35)/t15-/m1/s1
InChIKeyULSLTQAPVZLBHM-OAHLLOKOSA-N
MW556.59 g/mol
LogP4.37
Rot. Bonds5

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

(3R)-4-[2-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine (PubChem CID 155376061) has the molecular formula C27H31F3N8O2 and a molecular weight of 556.59 g/mol. Its IUPAC name is (3R)-4-[2-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine.

Molecular Properties

Compound Name(3R)-4-[2-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine
PubChem CID155376061
Molecular FormulaC27H31F3N8O2
Molecular Weight556.59 g/mol
Exact Mass556.25
IUPAC Name(3R)-4-[2-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine
SMILESCOc1cc(-c2nc(-c3c(C)nn(C4CCNCC4)c3C(F)(F)F)cc(N3CCOC[C@H]3C)n2)c2cc[nH]c2n1
InChIInChI=1S/C27H31F3N8O2/c1-15-14-40-11-10-37(15)21-13-20(33-26(34-21)19-12-22(39-3)35-25-18(19)6-9-32-25)23-16(2)36-38(24(23)27(28,29)30)17-4-7-31-8-5-17/h6,9,12-13,15,17,31H,4-5,7-8,10-11,14H2,1-3H3,(H,32,35)/t15-/m1/s1
InChIKeyULSLTQAPVZLBHM-OAHLLOKOSA-N
XLogP4.37
TPSA106.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.59
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3R)-4-[2-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[2-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine?
The IUPAC name of (3R)-4-[2-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine (CID 155376061) is (3R)-4-[2-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine.
What is the SMILES notation for (3R)-4-[2-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine?
The canonical SMILES for (3R)-4-[2-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine is COc1cc(-c2nc(-c3c(C)nn(C4CCNCC4)c3C(F)(F)F)cc(N3CCOC[C@H]3C)n2)c2cc[nH]c2n1.
What is the InChIKey of (3R)-4-[2-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine?
The InChIKey is ULSLTQAPVZLBHM-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H31F3N8O2/c1-15-14-40-11-10-37(15)21-13-20(33-26(34-21)19-12-22(39-3)35-25-18(19)6-9-32-25)23-16(2)36-38(24(23)27(28,29)30)17-4-7-31-8-5-17/h6,9,12-13,15,17,31H,4-5,7-8,10-11,14H2,1-3H3,(H,32,35)/t15-/m1/s1.
What are the key properties of (3R)-4-[2-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine?
(3R)-4-[2-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine has a molecular weight of 556.59 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[2-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine is sourced from PubChem (CID 155376061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).