(3R)-4-[2-(6-fluorobenzimidazol-1-yl)-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine

C26H28F4N8O — CID 155376069

IUPAC(3R)-4-[2-(6-fluorobenzimidazol-1-yl)-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine
SMILESCc1nn(C2CCNCC2)c(C(F)(F)F)c1-c1cc(N2CCOC[C@H]2C)nc(-n2cnc3ccc(F)cc32)n1
InChIInChI=1S/C26H28F4N8O/c1-15-13-39-10-9-36(15)22-12-20(33-25(34-22)37-14-32-19-4-3-17(27)11-21(19)37)23-16(2)35-38(24(23)26(28,29)30)18-5-7-31-8-6-18/h3-4,11-12,14-15,18,31H,5-10,13H2,1-2H3/t15-/m1/s1
InChIKeyQXWUIKXPTQLOAU-OAHLLOKOSA-N
MW544.56 g/mol
LogP4.29
Rot. Bonds4

About (3R)-4-[2-(6-fluorobenzimidazol-1-yl)-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine

(3R)-4-[2-(6-fluorobenzimidazol-1-yl)-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine (PubChem CID 155376069) has the molecular formula C26H28F4N8O and a molecular weight of 544.56 g/mol. Its IUPAC name is (3R)-4-[2-(6-fluorobenzimidazol-1-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-fluorobenzimidazol-1-yl)-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine
PubChem CID155376069
Molecular FormulaC26H28F4N8O
Molecular Weight544.56 g/mol
Exact Mass544.23
IUPAC Name(3R)-4-[2-(6-fluorobenzimidazol-1-yl)-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine
SMILESCc1nn(C2CCNCC2)c(C(F)(F)F)c1-c1cc(N2CCOC[C@H]2C)nc(-n2cnc3ccc(F)cc32)n1
InChIInChI=1S/C26H28F4N8O/c1-15-13-39-10-9-36(15)22-12-20(33-25(34-22)37-14-32-19-4-3-17(27)11-21(19)37)23-16(2)35-38(24(23)26(28,29)30)18-5-7-31-8-6-18/h3-4,11-12,14-15,18,31H,5-10,13H2,1-2H3/t15-/m1/s1
InChIKeyQXWUIKXPTQLOAU-OAHLLOKOSA-N
XLogP4.29
TPSA85.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.56
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[2-(6-fluorobenzimidazol-1-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-fluorobenzimidazol-1-yl)-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine (CID 155376069) is (3R)-4-[2-(6-fluorobenzimidazol-1-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-fluorobenzimidazol-1-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-fluorobenzimidazol-1-yl)-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine is Cc1nn(C2CCNCC2)c(C(F)(F)F)c1-c1cc(N2CCOC[C@H]2C)nc(-n2cnc3ccc(F)cc32)n1.
What is the InChIKey of (3R)-4-[2-(6-fluorobenzimidazol-1-yl)-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine?
The InChIKey is QXWUIKXPTQLOAU-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H28F4N8O/c1-15-13-39-10-9-36(15)22-12-20(33-25(34-22)37-14-32-19-4-3-17(27)11-21(19)37)23-16(2)35-38(24(23)26(28,29)30)18-5-7-31-8-6-18/h3-4,11-12,14-15,18,31H,5-10,13H2,1-2H3/t15-/m1/s1.
What are the key properties of (3R)-4-[2-(6-fluorobenzimidazol-1-yl)-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine?
(3R)-4-[2-(6-fluorobenzimidazol-1-yl)-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine has a molecular weight of 544.56 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[2-(6-fluorobenzimidazol-1-yl)-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine is sourced from PubChem (CID 155376069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).