(3R)-3-methyl-4-[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]morpholine

C28H26F3N7O3S — CID 155654939

IUPAC(3R)-3-methyl-4-[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]morpholine
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4nc(-c5cn(C)nc5C(F)(F)F)cc(N5CCOC[C@H]5C)n4)ccnc32)cc1
InChIInChI=1S/C28H26F3N7O3S/c1-17-4-6-19(7-5-17)42(39,40)38-11-9-21-20(8-10-32-27(21)38)26-33-23(22-15-36(3)35-25(22)28(29,30)31)14-24(34-26)37-12-13-41-16-18(37)2/h4-11,14-15,18H,12-13,16H2,1-3H3/t18-/m1/s1
InChIKeyKDGFPDDZEIZVRX-GOSISDBHSA-N
MW597.62 g/mol
LogP4.68
Rot. Bonds5

About (3R)-3-methyl-4-[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]morpholine

(3R)-3-methyl-4-[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]morpholine (PubChem CID 155654939) has the molecular formula C28H26F3N7O3S and a molecular weight of 597.62 g/mol. Its IUPAC name is (3R)-3-methyl-4-[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name(3R)-3-methyl-4-[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]morpholine
PubChem CID155654939
Molecular FormulaC28H26F3N7O3S
Molecular Weight597.62 g/mol
Exact Mass597.18
IUPAC Name(3R)-3-methyl-4-[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]morpholine
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4nc(-c5cn(C)nc5C(F)(F)F)cc(N5CCOC[C@H]5C)n4)ccnc32)cc1
InChIInChI=1S/C28H26F3N7O3S/c1-17-4-6-19(7-5-17)42(39,40)38-11-9-21-20(8-10-32-27(21)38)26-33-23(22-15-36(3)35-25(22)28(29,30)31)14-24(34-26)37-12-13-41-16-18(37)2/h4-11,14-15,18H,12-13,16H2,1-3H3/t18-/m1/s1
InChIKeyKDGFPDDZEIZVRX-GOSISDBHSA-N
XLogP4.68
TPSA108.03 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.62
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (3R)-3-methyl-4-[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-4-[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]morpholine?
The IUPAC name of (3R)-3-methyl-4-[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]morpholine (CID 155654939) is (3R)-3-methyl-4-[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]morpholine.
What is the SMILES notation for (3R)-3-methyl-4-[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]morpholine?
The canonical SMILES for (3R)-3-methyl-4-[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]morpholine is Cc1ccc(S(=O)(=O)n2ccc3c(-c4nc(-c5cn(C)nc5C(F)(F)F)cc(N5CCOC[C@H]5C)n4)ccnc32)cc1.
What is the InChIKey of (3R)-3-methyl-4-[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]morpholine?
The InChIKey is KDGFPDDZEIZVRX-GOSISDBHSA-N. The full InChI is InChI=1S/C28H26F3N7O3S/c1-17-4-6-19(7-5-17)42(39,40)38-11-9-21-20(8-10-32-27(21)38)26-33-23(22-15-36(3)35-25(22)28(29,30)31)14-24(34-26)37-12-13-41-16-18(37)2/h4-11,14-15,18H,12-13,16H2,1-3H3/t18-/m1/s1.
What are the key properties of (3R)-3-methyl-4-[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]morpholine?
(3R)-3-methyl-4-[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]morpholine has a molecular weight of 597.62 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-4-[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]morpholine is sourced from PubChem (CID 155654939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).