3-methyl-4-[6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine

C21H20F3N7O — CID 139406122

IUPAC3-methyl-4-[6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine
SMILESCC1COCCN1c1cc(-c2cn(C)nc2C(F)(F)F)nc(-c2ccnc3[nH]ccc23)n1
InChIInChI=1S/C21H20F3N7O/c1-12-11-32-8-7-31(12)17-9-16(15-10-30(2)29-18(15)21(22,23)24)27-20(28-17)14-4-6-26-19-13(14)3-5-25-19/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,25,26)
InChIKeyWQXYKFPERGRZNL-UHFFFAOYSA-N
MW443.43 g/mol
LogP3.66
Rot. Bonds3

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

3-methyl-4-[6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine (PubChem CID 139406122) has the molecular formula C21H20F3N7O and a molecular weight of 443.43 g/mol. Its IUPAC name is 3-methyl-4-[6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name3-methyl-4-[6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine
PubChem CID139406122
Molecular FormulaC21H20F3N7O
Molecular Weight443.43 g/mol
Exact Mass443.17
IUPAC Name3-methyl-4-[6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine
SMILESCC1COCCN1c1cc(-c2cn(C)nc2C(F)(F)F)nc(-c2ccnc3[nH]ccc23)n1
InChIInChI=1S/C21H20F3N7O/c1-12-11-32-8-7-31(12)17-9-16(15-10-30(2)29-18(15)21(22,23)24)27-20(28-17)14-4-6-26-19-13(14)3-5-25-19/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,25,26)
InChIKeyWQXYKFPERGRZNL-UHFFFAOYSA-N
XLogP3.66
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine?
The IUPAC name of 3-methyl-4-[6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine (CID 139406122) is 3-methyl-4-[6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine.
What is the SMILES notation for 3-methyl-4-[6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine?
The canonical SMILES for 3-methyl-4-[6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine is CC1COCCN1c1cc(-c2cn(C)nc2C(F)(F)F)nc(-c2ccnc3[nH]ccc23)n1.
What is the InChIKey of 3-methyl-4-[6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine?
The InChIKey is WQXYKFPERGRZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N7O/c1-12-11-32-8-7-31(12)17-9-16(15-10-30(2)29-18(15)21(22,23)24)27-20(28-17)14-4-6-26-19-13(14)3-5-25-19/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,25,26).
What are the key properties of 3-methyl-4-[6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine?
3-methyl-4-[6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine has a molecular weight of 443.43 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine is sourced from PubChem (CID 139406122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).