5-(4-chloro-2-fluorophenyl)-7-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-2,3-dimethylphthalazine-1,4-dione

C27H27ClFN5O3 — CID 177322361

IUPAC5-(4-chloro-2-fluorophenyl)-7-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-2,3-dimethylphthalazine-1,4-dione
SMILESC[C@@H]1CN(c2cc(-c3ccc(Cl)cc3F)c3c(=O)n(C)n(C)c(=O)c3c2)C[C@H](c2cnn(C3CC3)c2)O1
InChIInChI=1S/C27H27ClFN5O3/c1-15-12-33(14-24(37-15)16-11-30-34(13-16)18-5-6-18)19-9-21(20-7-4-17(28)8-23(20)29)25-22(10-19)26(35)31(2)32(3)27(25)36/h4,7-11,13,15,18,24H,5-6,12,14H2,1-3H3/t15-,24-/m1/s1
InChIKeyRXEAGHUPVHADMK-OYLFLEFRSA-N
MW524.00 g/mol
LogP4.19
Rot. Bonds4

About 5-(4-chloro-2-fluorophenyl)-7-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-2,3-dimethylphthalazine-1,4-dione

5-(4-chloro-2-fluorophenyl)-7-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-2,3-dimethylphthalazine-1,4-dione (PubChem CID 177322361) has the molecular formula C27H27ClFN5O3 and a molecular weight of 524.00 g/mol. Its IUPAC name is 5-(4-chloro-2-fluorophenyl)-7-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-2,3-dimethylphthalazine-1,4-dione.

Molecular Properties

Compound Name5-(4-chloro-2-fluorophenyl)-7-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-2,3-dimethylphthalazine-1,4-dione
PubChem CID177322361
Molecular FormulaC27H27ClFN5O3
Molecular Weight524.00 g/mol
Exact Mass523.18
IUPAC Name5-(4-chloro-2-fluorophenyl)-7-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-2,3-dimethylphthalazine-1,4-dione
SMILESC[C@@H]1CN(c2cc(-c3ccc(Cl)cc3F)c3c(=O)n(C)n(C)c(=O)c3c2)C[C@H](c2cnn(C3CC3)c2)O1
InChIInChI=1S/C27H27ClFN5O3/c1-15-12-33(14-24(37-15)16-11-30-34(13-16)18-5-6-18)19-9-21(20-7-4-17(28)8-23(20)29)25-22(10-19)26(35)31(2)32(3)27(25)36/h4,7-11,13,15,18,24H,5-6,12,14H2,1-3H3/t15-,24-/m1/s1
InChIKeyRXEAGHUPVHADMK-OYLFLEFRSA-N
XLogP4.19
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.00
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-(4-chloro-2-fluorophenyl)-2-[(2R,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-7H-pyrimido[4,5-d]pyridazin-8-one
CID 170182312
4-(4-chloro-2-fluorophenyl)-2-[(2S,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-7-ethylpyrimido[4,5-d]pyridazin-8-one
CID 168887556
8-(4-chloro-2-fluorophenyl)-6-[(2R,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one
CID 168887474
(2R,6S)-4-[8-(4-chloro-2-fluorophenyl)-2,3-dimethylpyrido[2,3-b]pyrazin-6-yl]-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholine
CID 166122080
4-[6-(4-chloro-2-fluorophenyl)-2,3-dimethylpyrido[2,3-b]pyrazin-8-yl]-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholine
CID 166122594
(2R,6S)-4-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholine
CID 157044918
(2R,6R)-4-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholine
CID 157045344
(2S,6S)-4-[4-(4-chloro-2-fluorophenyl)-7-methylpteridin-2-yl]-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholine
CID 157044817
7-[(2R,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-5-(2,4-difluorophenyl)-2-methylpyrido[3,4-d]pyridazin-1-one
CID 170182310
4-(4-chloro-2-fluorophenyl)-2-[(2S,6R)-2-cyclopropyl-6-(1-cyclopropylpyrazol-4-yl)morpholin-4-yl]-7-methylpyrimido[4,5-d]pyridazin-8-one
CID 168887422
6-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-8-(2,4-difluorophenyl)-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one
CID 170711577
7-[(2R,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-5-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-2,6-naphthyridin-1-one
CID 170182317

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-2-fluorophenyl)-7-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-2,3-dimethylphthalazine-1,4-dione?
The IUPAC name of 5-(4-chloro-2-fluorophenyl)-7-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-2,3-dimethylphthalazine-1,4-dione (CID 177322361) is 5-(4-chloro-2-fluorophenyl)-7-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-2,3-dimethylphthalazine-1,4-dione.
What is the SMILES notation for 5-(4-chloro-2-fluorophenyl)-7-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-2,3-dimethylphthalazine-1,4-dione?
The canonical SMILES for 5-(4-chloro-2-fluorophenyl)-7-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-2,3-dimethylphthalazine-1,4-dione is C[C@@H]1CN(c2cc(-c3ccc(Cl)cc3F)c3c(=O)n(C)n(C)c(=O)c3c2)C[C@H](c2cnn(C3CC3)c2)O1.
What is the InChIKey of 5-(4-chloro-2-fluorophenyl)-7-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-2,3-dimethylphthalazine-1,4-dione?
The InChIKey is RXEAGHUPVHADMK-OYLFLEFRSA-N. The full InChI is InChI=1S/C27H27ClFN5O3/c1-15-12-33(14-24(37-15)16-11-30-34(13-16)18-5-6-18)19-9-21(20-7-4-17(28)8-23(20)29)25-22(10-19)26(35)31(2)32(3)27(25)36/h4,7-11,13,15,18,24H,5-6,12,14H2,1-3H3/t15-,24-/m1/s1.
What are the key properties of 5-(4-chloro-2-fluorophenyl)-7-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-2,3-dimethylphthalazine-1,4-dione?
5-(4-chloro-2-fluorophenyl)-7-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-2,3-dimethylphthalazine-1,4-dione has a molecular weight of 524.00 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-2-fluorophenyl)-7-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-2,3-dimethylphthalazine-1,4-dione is sourced from PubChem (CID 177322361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).