7-[(1R)-1-[2-(difluoromethyl)-4-fluoroanilino]ethyl]-10-[2-[5-(dimethylphosphanylmethyl)-6-methyl-3-pyridinyl]pyrimidin-5-yl]-5-fluoro-1,3-dimethylazecin-2-one

C33H34F4N5OP — CID 176707772

IUPAC7-[(1R)-1-[2-(difluoromethyl)-4-fluoroanilino]ethyl]-10-[2-[5-(dimethylphosphanylmethyl)-6-methyl-3-pyridinyl]pyrimidin-5-yl]-5-fluoro-1,3-dimethylazecin-2-one
SMILESCc1ncc(-c2ncc(-c3ccc([C@@H](C)Nc4ccc(F)cc4C(F)F)cc(F)cc(C)c(=O)n3C)cn2)cc1CP(C)C
InChIInChI=1S/C33H34F4N5OP/c1-19-11-27(35)13-22(21(3)41-29-9-8-26(34)14-28(29)31(36)37)7-10-30(42(4)33(19)43)25-16-39-32(40-17-25)23-12-24(18-44(5)6)20(2)38-15-23/h7-17,21,31,41H,18H2,1-6H3/b19-11-,22-7+,27-13-,30-10+/t21-/m1/s1
InChIKeyIHTUPSTZHPQHJK-KMYAAQGJSA-N
MW623.64 g/mol
LogP8.28
Rot. Bonds8

About 7-[(1R)-1-[2-(difluoromethyl)-4-fluoroanilino]ethyl]-10-[2-[5-(dimethylphosphanylmethyl)-6-methyl-3-pyridinyl]pyrimidin-5-yl]-5-fluoro-1,3-dimethylazecin-2-one

7-[(1R)-1-[2-(difluoromethyl)-4-fluoroanilino]ethyl]-10-[2-[5-(dimethylphosphanylmethyl)-6-methyl-3-pyridinyl]pyrimidin-5-yl]-5-fluoro-1,3-dimethylazecin-2-one (PubChem CID 176707772) has the molecular formula C33H34F4N5OP and a molecular weight of 623.64 g/mol. Its IUPAC name is 7-[(1R)-1-[2-(difluoromethyl)-4-fluoroanilino]ethyl]-10-[2-[5-(dimethylphosphanylmethyl)-6-methyl-3-pyridinyl]pyrimidin-5-yl]-5-fluoro-1,3-dimethylazecin-2-one.

Molecular Properties

Compound Name7-[(1R)-1-[2-(difluoromethyl)-4-fluoroanilino]ethyl]-10-[2-[5-(dimethylphosphanylmethyl)-6-methyl-3-pyridinyl]pyrimidin-5-yl]-5-fluoro-1,3-dimethylazecin-2-one
PubChem CID176707772
Molecular FormulaC33H34F4N5OP
Molecular Weight623.64 g/mol
Exact Mass623.24
IUPAC Name7-[(1R)-1-[2-(difluoromethyl)-4-fluoroanilino]ethyl]-10-[2-[5-(dimethylphosphanylmethyl)-6-methyl-3-pyridinyl]pyrimidin-5-yl]-5-fluoro-1,3-dimethylazecin-2-one
SMILESCc1ncc(-c2ncc(-c3ccc([C@@H](C)Nc4ccc(F)cc4C(F)F)cc(F)cc(C)c(=O)n3C)cn2)cc1CP(C)C
InChIInChI=1S/C33H34F4N5OP/c1-19-11-27(35)13-22(21(3)41-29-9-8-26(34)14-28(29)31(36)37)7-10-30(42(4)33(19)43)25-16-39-32(40-17-25)23-12-24(18-44(5)6)20(2)38-15-23/h7-17,21,31,41H,18H2,1-6H3/b19-11-,22-7+,27-13-,30-10+/t21-/m1/s1
InChIKeyIHTUPSTZHPQHJK-KMYAAQGJSA-N
XLogP8.28
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.64
LogP ≤ 58.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

7-[(1R)-1-[2-(difluoromethyl)-4-fluoroanilino]ethyl]-10-[(Z)-3-[(4-dimethylphosphanylphenyl)methylimino]-1-(methylideneamino)prop-1-en-2-yl]-5-fluoro-1,3-dimethylazecin-2-one
CID 176707906
7-fluoro-5-[(1R)-1-[4-fluoro-2-[(1S)-1-fluoroethyl]anilino]ethyl]-2-methyl-3-[2-(2-methylpyrimidin-5-yl)pyrimidin-5-yl]isoquinolin-1-one
CID 176707923
ethane;5-fluoro-7-[(1R)-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-1,3-dimethyl-10-[3-(2-methylpyrimidin-5-yl)-1-bicyclo[1.1.1]pentanyl]azecin-2-one
CID 176707993
7-[(1R)-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-1,3,5-trimethyl-10-[3-methyl-1-(2-methylpyrimidin-5-yl)pyrazol-4-yl]azecin-2-one
CID 176707791
5-[(1R)-1-[2-(difluoromethyl)-3,4-difluoroanilino]ethyl]-7-fluoro-3-[2-(3-fluoro-1-methyl-2-oxo-4-pyridinyl)pyrimidin-5-yl]-2-methylisoquinolin-1-one
CID 176707540
5-[(1R)-1-[2-(difluoromethyl)-4-fluoroanilino]ethyl]-4,7-difluoro-2-methyl-3-[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]isoquinolin-1-one
CID 176707105
N-[1-(4-chloro-3-fluorophenyl)ethyl]-4-fluoro-2-methylaniline
CID 83069686
4-fluoro-2-methyl-N-[1-(3-methylpyrazin-2-yl)ethyl]aniline
CID 102613284
4-fluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methylaniline
CID 43195979
4-[1-(2-ethoxy-4-fluoroanilino)ethyl]phenol
CID 43730123
4-chloro-5-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-methylpyridazin-3-one
CID 51932024
N-[1-(4-fluorophenyl)ethyl]-2,4-dimethylaniline
CID 43078754

Frequently Asked Questions

What is the IUPAC name of 7-[(1R)-1-[2-(difluoromethyl)-4-fluoroanilino]ethyl]-10-[2-[5-(dimethylphosphanylmethyl)-6-methyl-3-pyridinyl]pyrimidin-5-yl]-5-fluoro-1,3-dimethylazecin-2-one?
The IUPAC name of 7-[(1R)-1-[2-(difluoromethyl)-4-fluoroanilino]ethyl]-10-[2-[5-(dimethylphosphanylmethyl)-6-methyl-3-pyridinyl]pyrimidin-5-yl]-5-fluoro-1,3-dimethylazecin-2-one (CID 176707772) is 7-[(1R)-1-[2-(difluoromethyl)-4-fluoroanilino]ethyl]-10-[2-[5-(dimethylphosphanylmethyl)-6-methyl-3-pyridinyl]pyrimidin-5-yl]-5-fluoro-1,3-dimethylazecin-2-one.
What is the SMILES notation for 7-[(1R)-1-[2-(difluoromethyl)-4-fluoroanilino]ethyl]-10-[2-[5-(dimethylphosphanylmethyl)-6-methyl-3-pyridinyl]pyrimidin-5-yl]-5-fluoro-1,3-dimethylazecin-2-one?
The canonical SMILES for 7-[(1R)-1-[2-(difluoromethyl)-4-fluoroanilino]ethyl]-10-[2-[5-(dimethylphosphanylmethyl)-6-methyl-3-pyridinyl]pyrimidin-5-yl]-5-fluoro-1,3-dimethylazecin-2-one is Cc1ncc(-c2ncc(-c3ccc([C@@H](C)Nc4ccc(F)cc4C(F)F)cc(F)cc(C)c(=O)n3C)cn2)cc1CP(C)C.
What is the InChIKey of 7-[(1R)-1-[2-(difluoromethyl)-4-fluoroanilino]ethyl]-10-[2-[5-(dimethylphosphanylmethyl)-6-methyl-3-pyridinyl]pyrimidin-5-yl]-5-fluoro-1,3-dimethylazecin-2-one?
The InChIKey is IHTUPSTZHPQHJK-KMYAAQGJSA-N. The full InChI is InChI=1S/C33H34F4N5OP/c1-19-11-27(35)13-22(21(3)41-29-9-8-26(34)14-28(29)31(36)37)7-10-30(42(4)33(19)43)25-16-39-32(40-17-25)23-12-24(18-44(5)6)20(2)38-15-23/h7-17,21,31,41H,18H2,1-6H3/b19-11-,22-7+,27-13-,30-10+/t21-/m1/s1.
What are the key properties of 7-[(1R)-1-[2-(difluoromethyl)-4-fluoroanilino]ethyl]-10-[2-[5-(dimethylphosphanylmethyl)-6-methyl-3-pyridinyl]pyrimidin-5-yl]-5-fluoro-1,3-dimethylazecin-2-one?
7-[(1R)-1-[2-(difluoromethyl)-4-fluoroanilino]ethyl]-10-[2-[5-(dimethylphosphanylmethyl)-6-methyl-3-pyridinyl]pyrimidin-5-yl]-5-fluoro-1,3-dimethylazecin-2-one has a molecular weight of 623.64 g/mol, XLogP of 8.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R)-1-[2-(difluoromethyl)-4-fluoroanilino]ethyl]-10-[2-[5-(dimethylphosphanylmethyl)-6-methyl-3-pyridinyl]pyrimidin-5-yl]-5-fluoro-1,3-dimethylazecin-2-one is sourced from PubChem (CID 176707772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).