1-[(2R)-4-(difluoromethoxy)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-hydroxy-3-methyl-6-morpholin-4-yl-4H-pyrimidin-2-yl)ethanone

C21H26F2N4O4 — CID 57389945

IUPAC1-[(2R)-4-(difluoromethoxy)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-hydroxy-3-methyl-6-morpholin-4-yl-4H-pyrimidin-2-yl)ethanone
SMILESC[C@@H]1Cc2c(OC(F)F)cccc2N1C(=O)CC1=NC(N2CCOCC2)=CC(O)N1C
InChIInChI=1S/C21H26F2N4O4/c1-13-10-14-15(4-3-5-16(14)31-21(22)23)27(13)20(29)11-17-24-18(12-19(28)25(17)2)26-6-8-30-9-7-26/h3-5,12-13,19,21,28H,6-11H2,1-2H3/t13-,19?/m1/s1
InChIKeyZORBQXHSFKFXFQ-BSOCMFCZSA-N
MW436.46 g/mol
LogP1.79
Rot. Bonds5

About 1-[(2R)-4-(difluoromethoxy)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-hydroxy-3-methyl-6-morpholin-4-yl-4H-pyrimidin-2-yl)ethanone

1-[(2R)-4-(difluoromethoxy)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-hydroxy-3-methyl-6-morpholin-4-yl-4H-pyrimidin-2-yl)ethanone (PubChem CID 57389945) has the molecular formula C21H26F2N4O4 and a molecular weight of 436.46 g/mol. Its IUPAC name is 1-[(2R)-4-(difluoromethoxy)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-hydroxy-3-methyl-6-morpholin-4-yl-4H-pyrimidin-2-yl)ethanone.

Molecular Properties

Compound Name1-[(2R)-4-(difluoromethoxy)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-hydroxy-3-methyl-6-morpholin-4-yl-4H-pyrimidin-2-yl)ethanone
PubChem CID57389945
Molecular FormulaC21H26F2N4O4
Molecular Weight436.46 g/mol
Exact Mass436.19
IUPAC Name1-[(2R)-4-(difluoromethoxy)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-hydroxy-3-methyl-6-morpholin-4-yl-4H-pyrimidin-2-yl)ethanone
SMILESC[C@@H]1Cc2c(OC(F)F)cccc2N1C(=O)CC1=NC(N2CCOCC2)=CC(O)N1C
InChIInChI=1S/C21H26F2N4O4/c1-13-10-14-15(4-3-5-16(14)31-21(22)23)27(13)20(29)11-17-24-18(12-19(28)25(17)2)26-6-8-30-9-7-26/h3-5,12-13,19,21,28H,6-11H2,1-2H3/t13-,19?/m1/s1
InChIKeyZORBQXHSFKFXFQ-BSOCMFCZSA-N
XLogP1.79
TPSA77.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(2R)-4-(difluoromethoxy)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-hydroxy-3-methyl-6-morpholin-4-yl-4H-pyrimidin-2-yl)ethanone with MolForge

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Related Compounds

2-[2-(4-methoxy-2,3-dihydroindol-1-yl)-2-oxoethyl]-6-morpholin-4-yl-3H-pyrimidin-4-one
CID 136041834
6-(morpholin-4-yl)-2-{2-oxo-2-[4-(trifluoromethoxy)-2,3-dihydro-1H-indol-1-yl]ethyl}pyrimidin-4(3H)-one
CID 136069600
2-[2-(4-difluoromethoxy-2,3-dihydroindol-1-yl)-2-oxoethyl]-3-methyl-6-morpholin-4-yl-3H-pyrimidin-4-one
CID 57389625
2-[2-(4-methoxy-2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-3-methyl-6-(morpholin-4-yl)pyrimidin-4(3H)-one
CID 66883020
2-[2-(4-hydroxy-2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-3-methyl-6-(morpholin-4-yl)pyrimidin-4(3H)-one
CID 66883023
2-{2-[4-(difluoromethoxy)-2-methyl-2,3-dihydro-1H-indol-1-yl]-2-oxoethyl}-3-methyl-6-(morpholin-4-yl)pyrimidin-4(3H)-one
CID 68281611
US9133168, Example 9d
CID 76534549
US9133168, Example 29d
CID 76534615
2-[2-[(2S)-4-(difluoromethoxy)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-3-methyl-6-morpholin-4-ylpyrimidin-4-one
CID 89850431
2-[2-[(2R)-4-(difluoromethoxy)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-3-methyl-6-morpholin-4-ylpyrimidin-4-one
CID 89850432
1-[4-(Difluoromethoxy)-2,3-dihydroindol-1-yl]-2-(6-morpholin-4-yl-4,5-dihydropyrimidin-2-yl)ethanone
CID 123168486
2-[2-(4-hydroxy-2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-6-(morpholin-4-yl)pyrimidin-4(3H)-one
CID 136041794

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-(difluoromethoxy)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-hydroxy-3-methyl-6-morpholin-4-yl-4H-pyrimidin-2-yl)ethanone?
The IUPAC name of 1-[(2R)-4-(difluoromethoxy)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-hydroxy-3-methyl-6-morpholin-4-yl-4H-pyrimidin-2-yl)ethanone (CID 57389945) is 1-[(2R)-4-(difluoromethoxy)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-hydroxy-3-methyl-6-morpholin-4-yl-4H-pyrimidin-2-yl)ethanone.
What is the SMILES notation for 1-[(2R)-4-(difluoromethoxy)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-hydroxy-3-methyl-6-morpholin-4-yl-4H-pyrimidin-2-yl)ethanone?
The canonical SMILES for 1-[(2R)-4-(difluoromethoxy)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-hydroxy-3-methyl-6-morpholin-4-yl-4H-pyrimidin-2-yl)ethanone is C[C@@H]1Cc2c(OC(F)F)cccc2N1C(=O)CC1=NC(N2CCOCC2)=CC(O)N1C.
What is the InChIKey of 1-[(2R)-4-(difluoromethoxy)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-hydroxy-3-methyl-6-morpholin-4-yl-4H-pyrimidin-2-yl)ethanone?
The InChIKey is ZORBQXHSFKFXFQ-BSOCMFCZSA-N. The full InChI is InChI=1S/C21H26F2N4O4/c1-13-10-14-15(4-3-5-16(14)31-21(22)23)27(13)20(29)11-17-24-18(12-19(28)25(17)2)26-6-8-30-9-7-26/h3-5,12-13,19,21,28H,6-11H2,1-2H3/t13-,19?/m1/s1.
What are the key properties of 1-[(2R)-4-(difluoromethoxy)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-hydroxy-3-methyl-6-morpholin-4-yl-4H-pyrimidin-2-yl)ethanone?
1-[(2R)-4-(difluoromethoxy)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-hydroxy-3-methyl-6-morpholin-4-yl-4H-pyrimidin-2-yl)ethanone has a molecular weight of 436.46 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-(difluoromethoxy)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-hydroxy-3-methyl-6-morpholin-4-yl-4H-pyrimidin-2-yl)ethanone is sourced from PubChem (CID 57389945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).