(3R)-3-methyl-4-[6-[5-propan-2-ylsulfonyl-2-(trifluoromethyl)phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine

C26H26F3N5O3S — CID 155376260

IUPAC(3R)-3-methyl-4-[6-[5-propan-2-ylsulfonyl-2-(trifluoromethyl)phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine
SMILESCC(C)S(=O)(=O)c1ccc(C(F)(F)F)c(-c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)c1
InChIInChI=1S/C26H26F3N5O3S/c1-15(2)38(35,36)17-4-5-21(26(27,28)29)20(12-17)22-13-23(34-10-11-37-14-16(34)3)33-25(32-22)19-7-9-31-24-18(19)6-8-30-24/h4-9,12-13,15-16H,10-11,14H2,1-3H3,(H,30,31)/t16-/m1/s1
InChIKeyPYYSOPLREVSJND-MRXNPFEDSA-N
MW545.59 g/mol
LogP5.11
Rot. Bonds5

About (3R)-3-methyl-4-[6-[5-propan-2-ylsulfonyl-2-(trifluoromethyl)phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine

(3R)-3-methyl-4-[6-[5-propan-2-ylsulfonyl-2-(trifluoromethyl)phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine (PubChem CID 155376260) has the molecular formula C26H26F3N5O3S and a molecular weight of 545.59 g/mol. Its IUPAC name is (3R)-3-methyl-4-[6-[5-propan-2-ylsulfonyl-2-(trifluoromethyl)phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name(3R)-3-methyl-4-[6-[5-propan-2-ylsulfonyl-2-(trifluoromethyl)phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine
PubChem CID155376260
Molecular FormulaC26H26F3N5O3S
Molecular Weight545.59 g/mol
Exact Mass545.17
IUPAC Name(3R)-3-methyl-4-[6-[5-propan-2-ylsulfonyl-2-(trifluoromethyl)phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine
SMILESCC(C)S(=O)(=O)c1ccc(C(F)(F)F)c(-c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)c1
InChIInChI=1S/C26H26F3N5O3S/c1-15(2)38(35,36)17-4-5-21(26(27,28)29)20(12-17)22-13-23(34-10-11-37-14-16(34)3)33-25(32-22)19-7-9-31-24-18(19)6-8-30-24/h4-9,12-13,15-16H,10-11,14H2,1-3H3,(H,30,31)/t16-/m1/s1
InChIKeyPYYSOPLREVSJND-MRXNPFEDSA-N
XLogP5.11
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.59
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-4-[6-[5-propan-2-ylsulfonyl-2-(trifluoromethyl)phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine?
The IUPAC name of (3R)-3-methyl-4-[6-[5-propan-2-ylsulfonyl-2-(trifluoromethyl)phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine (CID 155376260) is (3R)-3-methyl-4-[6-[5-propan-2-ylsulfonyl-2-(trifluoromethyl)phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine.
What is the SMILES notation for (3R)-3-methyl-4-[6-[5-propan-2-ylsulfonyl-2-(trifluoromethyl)phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine?
The canonical SMILES for (3R)-3-methyl-4-[6-[5-propan-2-ylsulfonyl-2-(trifluoromethyl)phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine is CC(C)S(=O)(=O)c1ccc(C(F)(F)F)c(-c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)c1.
What is the InChIKey of (3R)-3-methyl-4-[6-[5-propan-2-ylsulfonyl-2-(trifluoromethyl)phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine?
The InChIKey is PYYSOPLREVSJND-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H26F3N5O3S/c1-15(2)38(35,36)17-4-5-21(26(27,28)29)20(12-17)22-13-23(34-10-11-37-14-16(34)3)33-25(32-22)19-7-9-31-24-18(19)6-8-30-24/h4-9,12-13,15-16H,10-11,14H2,1-3H3,(H,30,31)/t16-/m1/s1.
What are the key properties of (3R)-3-methyl-4-[6-[5-propan-2-ylsulfonyl-2-(trifluoromethyl)phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine?
(3R)-3-methyl-4-[6-[5-propan-2-ylsulfonyl-2-(trifluoromethyl)phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine has a molecular weight of 545.59 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-4-[6-[5-propan-2-ylsulfonyl-2-(trifluoromethyl)phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine is sourced from PubChem (CID 155376260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).