4-(1-ethylpyrazol-4-yl)-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide

C21H22F3N5O2 — CID 71565961

IUPAC4-(1-ethylpyrazol-4-yl)-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide
SMILESCCn1cc(-c2cc(C(N)=O)nc3cc(CN4CCOC(C(F)(F)F)C4)ccc23)cn1
InChIInChI=1S/C21H22F3N5O2/c1-2-29-11-14(9-26-29)16-8-18(20(25)30)27-17-7-13(3-4-15(16)17)10-28-5-6-31-19(12-28)21(22,23)24/h3-4,7-9,11,19H,2,5-6,10,12H2,1H3,(H2,25,30)
InChIKeyDUGBGRLDXKPEPF-UHFFFAOYSA-N
MW433.43 g/mol
LogP2.98
Rot. Bonds5

About 4-(1-ethylpyrazol-4-yl)-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide

4-(1-ethylpyrazol-4-yl)-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide (PubChem CID 71565961) has the molecular formula C21H22F3N5O2 and a molecular weight of 433.43 g/mol. Its IUPAC name is 4-(1-ethylpyrazol-4-yl)-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide.

Molecular Properties

Compound Name4-(1-ethylpyrazol-4-yl)-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide
PubChem CID71565961
Molecular FormulaC21H22F3N5O2
Molecular Weight433.43 g/mol
Exact Mass433.17
IUPAC Name4-(1-ethylpyrazol-4-yl)-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide
SMILESCCn1cc(-c2cc(C(N)=O)nc3cc(CN4CCOC(C(F)(F)F)C4)ccc23)cn1
InChIInChI=1S/C21H22F3N5O2/c1-2-29-11-14(9-26-29)16-8-18(20(25)30)27-17-7-13(3-4-15(16)17)10-28-5-6-31-19(12-28)21(22,23)24/h3-4,7-9,11,19H,2,5-6,10,12H2,1H3,(H2,25,30)
InChIKeyDUGBGRLDXKPEPF-UHFFFAOYSA-N
XLogP2.98
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1-ethylpyrazol-4-yl)-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide?
The IUPAC name of 4-(1-ethylpyrazol-4-yl)-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide (CID 71565961) is 4-(1-ethylpyrazol-4-yl)-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide.
What is the SMILES notation for 4-(1-ethylpyrazol-4-yl)-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide?
The canonical SMILES for 4-(1-ethylpyrazol-4-yl)-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide is CCn1cc(-c2cc(C(N)=O)nc3cc(CN4CCOC(C(F)(F)F)C4)ccc23)cn1.
What is the InChIKey of 4-(1-ethylpyrazol-4-yl)-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide?
The InChIKey is DUGBGRLDXKPEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O2/c1-2-29-11-14(9-26-29)16-8-18(20(25)30)27-17-7-13(3-4-15(16)17)10-28-5-6-31-19(12-28)21(22,23)24/h3-4,7-9,11,19H,2,5-6,10,12H2,1H3,(H2,25,30).
What are the key properties of 4-(1-ethylpyrazol-4-yl)-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide?
4-(1-ethylpyrazol-4-yl)-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide has a molecular weight of 433.43 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethylpyrazol-4-yl)-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide is sourced from PubChem (CID 71565961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).