4-[2-[6-(4-pyridin-4-ylpyrazol-1-yl)naphthalen-2-yl]oxyethyl]morpholine;bis(2,2,2-trifluoroacetic acid)

C28H26F6N4O6 — CID 53393104

IUPAC4-[2-[6-(4-pyridin-4-ylpyrazol-1-yl)naphthalen-2-yl]oxyethyl]morpholine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(-c2cnn(-c3ccc4cc(OCCN5CCOCC5)ccc4c3)c2)ccn1
InChIInChI=1S/C24H24N4O2.2C2HF3O2/c1-3-23(28-18-22(17-26-28)19-5-7-25-8-6-19)15-20-2-4-24(16-21(1)20)30-14-11-27-9-12-29-13-10-27;2*3-2(4,5)1(6)7/h1-8,15-18H,9-14H2;2*(H,6,7)
InChIKeyFMQSZCYWMHTIAR-UHFFFAOYSA-N
MW628.53 g/mol
LogP5.07
Rot. Bonds6

About 4-[2-[6-(4-pyridin-4-ylpyrazol-1-yl)naphthalen-2-yl]oxyethyl]morpholine;bis(2,2,2-trifluoroacetic acid)

4-[2-[6-(4-pyridin-4-ylpyrazol-1-yl)naphthalen-2-yl]oxyethyl]morpholine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 53393104) has the molecular formula C28H26F6N4O6 and a molecular weight of 628.53 g/mol. Its IUPAC name is 4-[2-[6-(4-pyridin-4-ylpyrazol-1-yl)naphthalen-2-yl]oxyethyl]morpholine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[2-[6-(4-pyridin-4-ylpyrazol-1-yl)naphthalen-2-yl]oxyethyl]morpholine;bis(2,2,2-trifluoroacetic acid)
PubChem CID53393104
Molecular FormulaC28H26F6N4O6
Molecular Weight628.53 g/mol
Exact Mass628.18
IUPAC Name4-[2-[6-(4-pyridin-4-ylpyrazol-1-yl)naphthalen-2-yl]oxyethyl]morpholine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(-c2cnn(-c3ccc4cc(OCCN5CCOCC5)ccc4c3)c2)ccn1
InChIInChI=1S/C24H24N4O2.2C2HF3O2/c1-3-23(28-18-22(17-26-28)19-5-7-25-8-6-19)15-20-2-4-24(16-21(1)20)30-14-11-27-9-12-29-13-10-27;2*3-2(4,5)1(6)7/h1-8,15-18H,9-14H2;2*(H,6,7)
InChIKeyFMQSZCYWMHTIAR-UHFFFAOYSA-N
XLogP5.07
TPSA127.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.53
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[2-[4-(1-phenylpyrazol-4-yl)quinolin-7-yl]oxyethyl]morpholine
CID 70683517
5-(2-morpholin-4-ylethoxy)-3-phenyl-2-pyridin-4-ylinden-1-one
CID 51002189
2,3-dimethyl-6-[1-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-4-yl]quinazolin-4-one;bis(2,2,2-trifluoroacetic acid)
CID 117078880
1-[4-[2-[4-(1-phenylpyrazol-4-yl)quinolin-7-yl]oxyethyl]piperazin-1-yl]ethanone
CID 70683518
2-methyl-5-(2-morpholin-4-ylethoxy)benzoic acid
CID 82165954
6-(2-morpholin-4-ylethoxy)-2-pyridin-4-ylpyrimidin-4-amine
CID 143229854
4-[1-[2-(3-methylphenoxy)ethyl]piperidin-4-yl]morpholine;bis(2,2,2-trifluoroacetic acid)
CID 154886949
2-[3-(2-morpholin-4-ylethoxy)phenyl]-1,3-thiazole-4-carboxylic acid
CID 22687524
N-[4-methyl-3-[4-[4-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyrazol-1-yl]phenyl]-2-phenylacetamide
CID 166921704
N-[4-(4-chloropyrazol-1-yl)phenyl]-4-(3-morpholin-4-ylpropoxy)benzamide
CID 156902307
1-[5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-yl]ethanone
CID 90083469
8-(2-morpholin-4-ylethoxy)-3H-benzo[g]quinazolin-4-one
CID 141053579

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-(4-pyridin-4-ylpyrazol-1-yl)naphthalen-2-yl]oxyethyl]morpholine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[2-[6-(4-pyridin-4-ylpyrazol-1-yl)naphthalen-2-yl]oxyethyl]morpholine;bis(2,2,2-trifluoroacetic acid) (CID 53393104) is 4-[2-[6-(4-pyridin-4-ylpyrazol-1-yl)naphthalen-2-yl]oxyethyl]morpholine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[2-[6-(4-pyridin-4-ylpyrazol-1-yl)naphthalen-2-yl]oxyethyl]morpholine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[2-[6-(4-pyridin-4-ylpyrazol-1-yl)naphthalen-2-yl]oxyethyl]morpholine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(-c2cnn(-c3ccc4cc(OCCN5CCOCC5)ccc4c3)c2)ccn1.
What is the InChIKey of 4-[2-[6-(4-pyridin-4-ylpyrazol-1-yl)naphthalen-2-yl]oxyethyl]morpholine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FMQSZCYWMHTIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2.2C2HF3O2/c1-3-23(28-18-22(17-26-28)19-5-7-25-8-6-19)15-20-2-4-24(16-21(1)20)30-14-11-27-9-12-29-13-10-27;2*3-2(4,5)1(6)7/h1-8,15-18H,9-14H2;2*(H,6,7).
What are the key properties of 4-[2-[6-(4-pyridin-4-ylpyrazol-1-yl)naphthalen-2-yl]oxyethyl]morpholine;bis(2,2,2-trifluoroacetic acid)?
4-[2-[6-(4-pyridin-4-ylpyrazol-1-yl)naphthalen-2-yl]oxyethyl]morpholine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 628.53 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-(4-pyridin-4-ylpyrazol-1-yl)naphthalen-2-yl]oxyethyl]morpholine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 53393104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).