1-(2,2-difluoroethyl)-4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridin-2-one

C22H22F2N4O3 — CID 118434184

IUPAC1-(2,2-difluoroethyl)-4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridin-2-one
SMILESCOc1ccc([C@H]2C[C@@H]2COc2nc(C)ncc2-c2ccn(CC(F)F)c(=O)c2)nc1
InChIInChI=1S/C22H22F2N4O3/c1-13-25-10-18(14-5-6-28(11-20(23)24)21(29)8-14)22(27-13)31-12-15-7-17(15)19-4-3-16(30-2)9-26-19/h3-6,8-10,15,17,20H,7,11-12H2,1-2H3/t15-,17+/m1/s1
InChIKeyXEFAGAOCJXHHPX-WBVHZDCISA-N
MW428.44 g/mol
LogP3.46
Rot. Bonds8

About 1-(2,2-difluoroethyl)-4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridin-2-one

1-(2,2-difluoroethyl)-4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridin-2-one (PubChem CID 118434184) has the molecular formula C22H22F2N4O3 and a molecular weight of 428.44 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridin-2-one.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridin-2-one
PubChem CID118434184
Molecular FormulaC22H22F2N4O3
Molecular Weight428.44 g/mol
Exact Mass428.17
IUPAC Name1-(2,2-difluoroethyl)-4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridin-2-one
SMILESCOc1ccc([C@H]2C[C@@H]2COc2nc(C)ncc2-c2ccn(CC(F)F)c(=O)c2)nc1
InChIInChI=1S/C22H22F2N4O3/c1-13-25-10-18(14-5-6-28(11-20(23)24)21(29)8-14)22(27-13)31-12-15-7-17(15)19-4-3-16(30-2)9-26-19/h3-6,8-10,15,17,20H,7,11-12H2,1-2H3/t15-,17+/m1/s1
InChIKeyXEFAGAOCJXHHPX-WBVHZDCISA-N
XLogP3.46
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridin-2-one?
The IUPAC name of 1-(2,2-difluoroethyl)-4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridin-2-one (CID 118434184) is 1-(2,2-difluoroethyl)-4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridin-2-one.
What is the SMILES notation for 1-(2,2-difluoroethyl)-4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridin-2-one?
The canonical SMILES for 1-(2,2-difluoroethyl)-4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridin-2-one is COc1ccc([C@H]2C[C@@H]2COc2nc(C)ncc2-c2ccn(CC(F)F)c(=O)c2)nc1.
What is the InChIKey of 1-(2,2-difluoroethyl)-4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridin-2-one?
The InChIKey is XEFAGAOCJXHHPX-WBVHZDCISA-N. The full InChI is InChI=1S/C22H22F2N4O3/c1-13-25-10-18(14-5-6-28(11-20(23)24)21(29)8-14)22(27-13)31-12-15-7-17(15)19-4-3-16(30-2)9-26-19/h3-6,8-10,15,17,20H,7,11-12H2,1-2H3/t15-,17+/m1/s1.
What are the key properties of 1-(2,2-difluoroethyl)-4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridin-2-one?
1-(2,2-difluoroethyl)-4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridin-2-one has a molecular weight of 428.44 g/mol, XLogP of 3.46, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridin-2-one is sourced from PubChem (CID 118434184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).