1-cyclopropylpyrazole;5-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-7-(2-methylmorpholin-4-yl)-2,6-naphthyridin-1-one

C28H29F4N5O2 — CID 168887542

IUPAC1-cyclopropylpyrazole;5-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-7-(2-methylmorpholin-4-yl)-2,6-naphthyridin-1-one
SMILESCc1cc2c(-c3ccc(C(F)(F)F)cc3F)nc(N3CCOC(C)C3)cc2c(=O)n1C.c1cnn(C2CC2)c1
InChIInChI=1S/C22H21F4N3O2.C6H8N2/c1-12-8-16-17(21(30)28(12)3)10-19(29-6-7-31-13(2)11-29)27-20(16)15-5-4-14(9-18(15)23)22(24,25)26;1-4-7-8(5-1)6-2-3-6/h4-5,8-10,13H,6-7,11H2,1-3H3;1,4-6H,2-3H2
InChIKeyPPIWBTWOPYBBGC-UHFFFAOYSA-N
MW543.57 g/mol
LogP5.51
Rot. Bonds3

About 1-cyclopropylpyrazole;5-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-7-(2-methylmorpholin-4-yl)-2,6-naphthyridin-1-one

1-cyclopropylpyrazole;5-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-7-(2-methylmorpholin-4-yl)-2,6-naphthyridin-1-one (PubChem CID 168887542) has the molecular formula C28H29F4N5O2 and a molecular weight of 543.57 g/mol. Its IUPAC name is 1-cyclopropylpyrazole;5-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-7-(2-methylmorpholin-4-yl)-2,6-naphthyridin-1-one.

Molecular Properties

Compound Name1-cyclopropylpyrazole;5-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-7-(2-methylmorpholin-4-yl)-2,6-naphthyridin-1-one
PubChem CID168887542
Molecular FormulaC28H29F4N5O2
Molecular Weight543.57 g/mol
Exact Mass543.23
IUPAC Name1-cyclopropylpyrazole;5-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-7-(2-methylmorpholin-4-yl)-2,6-naphthyridin-1-one
SMILESCc1cc2c(-c3ccc(C(F)(F)F)cc3F)nc(N3CCOC(C)C3)cc2c(=O)n1C.c1cnn(C2CC2)c1
InChIInChI=1S/C22H21F4N3O2.C6H8N2/c1-12-8-16-17(21(30)28(12)3)10-19(29-6-7-31-13(2)11-29)27-20(16)15-5-4-14(9-18(15)23)22(24,25)26;1-4-7-8(5-1)6-2-3-6/h4-5,8-10,13H,6-7,11H2,1-3H3;1,4-6H,2-3H2
InChIKeyPPIWBTWOPYBBGC-UHFFFAOYSA-N
XLogP5.51
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.57
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-7-morpholin-4-yl-2,6-naphthyridin-1-one
CID 168887588
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
1-cyclopropylpyrazole;(2R)-4-[4-(2,4-difluorophenyl)-7-methylpteridin-2-yl]-2-methylmorpholine
CID 157044437
1-cyclopropylpyrazole;8-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-6-(oxan-4-yl)pyrido[3,4-b]pyrazin-5-one
CID 166121310
1-cyclopropylpyrazole;(2R)-2-methyl-4-[2-methyl-5-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pyrido[3,4-b]pyrazin-7-yl]morpholine
CID 166121536
5-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-7-[(2R)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrido[4,3-d]pyrimidin-4-one
CID 166830777
4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dimethyl-2-[(2R,6S)-2-methyl-6-(6-oxo-1H-pyridin-3-yl)morpholin-4-yl]pyrido[3,4-d]pyrimidin-8-one
CID 177138526
9-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-7-[(2S)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrazino[1,2-a]pyrimidin-4-one
CID 177152230
1-cyclopropylpyrazole;4-[6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridin-2-yl]-2-methylmorpholine
CID 166121741
7-[(6R)-6-(1-cyclopropylpyrazol-4-yl)-3,6-dihydro-2H-pyran-4-yl]-5-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpyrido[3,4-d]pyridazin-1-one
CID 168887360
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-morpholin-4-yl-7H-pyrimido[4,5-d]pyridazin-8-one;1-cyclopropylpyrazole
CID 168887394

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropylpyrazole;5-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-7-(2-methylmorpholin-4-yl)-2,6-naphthyridin-1-one?
The IUPAC name of 1-cyclopropylpyrazole;5-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-7-(2-methylmorpholin-4-yl)-2,6-naphthyridin-1-one (CID 168887542) is 1-cyclopropylpyrazole;5-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-7-(2-methylmorpholin-4-yl)-2,6-naphthyridin-1-one.
What is the SMILES notation for 1-cyclopropylpyrazole;5-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-7-(2-methylmorpholin-4-yl)-2,6-naphthyridin-1-one?
The canonical SMILES for 1-cyclopropylpyrazole;5-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-7-(2-methylmorpholin-4-yl)-2,6-naphthyridin-1-one is Cc1cc2c(-c3ccc(C(F)(F)F)cc3F)nc(N3CCOC(C)C3)cc2c(=O)n1C.c1cnn(C2CC2)c1.
What is the InChIKey of 1-cyclopropylpyrazole;5-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-7-(2-methylmorpholin-4-yl)-2,6-naphthyridin-1-one?
The InChIKey is PPIWBTWOPYBBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N3O2.C6H8N2/c1-12-8-16-17(21(30)28(12)3)10-19(29-6-7-31-13(2)11-29)27-20(16)15-5-4-14(9-18(15)23)22(24,25)26;1-4-7-8(5-1)6-2-3-6/h4-5,8-10,13H,6-7,11H2,1-3H3;1,4-6H,2-3H2.
What are the key properties of 1-cyclopropylpyrazole;5-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-7-(2-methylmorpholin-4-yl)-2,6-naphthyridin-1-one?
1-cyclopropylpyrazole;5-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-7-(2-methylmorpholin-4-yl)-2,6-naphthyridin-1-one has a molecular weight of 543.57 g/mol, XLogP of 5.51, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropylpyrazole;5-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-7-(2-methylmorpholin-4-yl)-2,6-naphthyridin-1-one is sourced from PubChem (CID 168887542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).