(3R)-4-[2-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine

C29H26F4N6O3S — CID 155376300

IUPAC(3R)-4-[2-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4nc(-c5c(C(F)(F)F)n[nH]c5C)cc(N5CCOC[C@H]5C)n4)cc(F)cc32)cc1
InChIInChI=1S/C29H26F4N6O3S/c1-16-4-6-20(7-5-16)43(40,41)39-9-8-21-22(12-19(30)13-24(21)39)28-34-23(26-18(3)36-37-27(26)29(31,32)33)14-25(35-28)38-10-11-42-15-17(38)2/h4-9,12-14,17H,10-11,15H2,1-3H3,(H,36,37)/t17-/m1/s1
InChIKeyYLJXCOAIDFPWOZ-QGZVFWFLSA-N
MW614.63 g/mol
LogP5.73
Rot. Bonds5

About (3R)-4-[2-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine

(3R)-4-[2-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine (PubChem CID 155376300) has the molecular formula C29H26F4N6O3S and a molecular weight of 614.63 g/mol. Its IUPAC name is (3R)-4-[2-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine.

Molecular Properties

Compound Name(3R)-4-[2-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine
PubChem CID155376300
Molecular FormulaC29H26F4N6O3S
Molecular Weight614.63 g/mol
Exact Mass614.17
IUPAC Name(3R)-4-[2-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4nc(-c5c(C(F)(F)F)n[nH]c5C)cc(N5CCOC[C@H]5C)n4)cc(F)cc32)cc1
InChIInChI=1S/C29H26F4N6O3S/c1-16-4-6-20(7-5-16)43(40,41)39-9-8-21-22(12-19(30)13-24(21)39)28-34-23(26-18(3)36-37-27(26)29(31,32)33)14-25(35-28)38-10-11-42-15-17(38)2/h4-9,12-14,17H,10-11,15H2,1-3H3,(H,36,37)/t17-/m1/s1
InChIKeyYLJXCOAIDFPWOZ-QGZVFWFLSA-N
XLogP5.73
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.63
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[2-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine?
The IUPAC name of (3R)-4-[2-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine (CID 155376300) is (3R)-4-[2-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine.
What is the SMILES notation for (3R)-4-[2-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine?
The canonical SMILES for (3R)-4-[2-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine is Cc1ccc(S(=O)(=O)n2ccc3c(-c4nc(-c5c(C(F)(F)F)n[nH]c5C)cc(N5CCOC[C@H]5C)n4)cc(F)cc32)cc1.
What is the InChIKey of (3R)-4-[2-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine?
The InChIKey is YLJXCOAIDFPWOZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H26F4N6O3S/c1-16-4-6-20(7-5-16)43(40,41)39-9-8-21-22(12-19(30)13-24(21)39)28-34-23(26-18(3)36-37-27(26)29(31,32)33)14-25(35-28)38-10-11-42-15-17(38)2/h4-9,12-14,17H,10-11,15H2,1-3H3,(H,36,37)/t17-/m1/s1.
What are the key properties of (3R)-4-[2-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine?
(3R)-4-[2-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine has a molecular weight of 614.63 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[2-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine is sourced from PubChem (CID 155376300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).