ethyl 1-[4-[(2-morpholin-4-ylpyridine-3-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

C23H22F3N5O4 — CID 31971380

IUPACethyl 1-[4-[(2-morpholin-4-ylpyridine-3-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(NC(=O)c3cccnc3N3CCOCC3)cc2)c1C(F)(F)F
InChIInChI=1S/C23H22F3N5O4/c1-2-35-22(33)18-14-28-31(19(18)23(24,25)26)16-7-5-15(6-8-16)29-21(32)17-4-3-9-27-20(17)30-10-12-34-13-11-30/h3-9,14H,2,10-13H2,1H3,(H,29,32)
InChIKeyJAHLXBNWGKVPID-UHFFFAOYSA-N
MW489.45 g/mol
LogP3.55
Rot. Bonds6

About ethyl 1-[4-[(2-morpholin-4-ylpyridine-3-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[4-[(2-morpholin-4-ylpyridine-3-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 31971380) has the molecular formula C23H22F3N5O4 and a molecular weight of 489.45 g/mol. Its IUPAC name is ethyl 1-[4-[(2-morpholin-4-ylpyridine-3-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[(2-morpholin-4-ylpyridine-3-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID31971380
Molecular FormulaC23H22F3N5O4
Molecular Weight489.45 g/mol
Exact Mass489.16
IUPAC Nameethyl 1-[4-[(2-morpholin-4-ylpyridine-3-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(NC(=O)c3cccnc3N3CCOCC3)cc2)c1C(F)(F)F
InChIInChI=1S/C23H22F3N5O4/c1-2-35-22(33)18-14-28-31(19(18)23(24,25)26)16-7-5-15(6-8-16)29-21(32)17-4-3-9-27-20(17)30-10-12-34-13-11-30/h3-9,14H,2,10-13H2,1H3,(H,29,32)
InChIKeyJAHLXBNWGKVPID-UHFFFAOYSA-N
XLogP3.55
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.45
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 51324941
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CID 112845415
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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[(2-morpholin-4-ylpyridine-3-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-[(2-morpholin-4-ylpyridine-3-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 31971380) is ethyl 1-[4-[(2-morpholin-4-ylpyridine-3-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[(2-morpholin-4-ylpyridine-3-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[(2-morpholin-4-ylpyridine-3-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(NC(=O)c3cccnc3N3CCOCC3)cc2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[4-[(2-morpholin-4-ylpyridine-3-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is JAHLXBNWGKVPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O4/c1-2-35-22(33)18-14-28-31(19(18)23(24,25)26)16-7-5-15(6-8-16)29-21(32)17-4-3-9-27-20(17)30-10-12-34-13-11-30/h3-9,14H,2,10-13H2,1H3,(H,29,32).
What are the key properties of ethyl 1-[4-[(2-morpholin-4-ylpyridine-3-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[4-[(2-morpholin-4-ylpyridine-3-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 489.45 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[(2-morpholin-4-ylpyridine-3-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 31971380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).