2-[4-[7-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide

C25H20F3N5O3 — CID 167343247

IUPAC2-[4-[7-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
SMILESNC(=O)C1(C(N)=O)CC1c1ccc(Oc2ccnc3cc(-c4cnn(CC(F)(F)F)c4)ccc23)cc1
InChIInChI=1S/C25H20F3N5O3/c26-25(27,28)13-33-12-16(11-32-33)15-3-6-18-20(9-15)31-8-7-21(18)36-17-4-1-14(2-5-17)19-10-24(19,22(29)34)23(30)35/h1-9,11-12,19H,10,13H2,(H2,29,34)(H2,30,35)
InChIKeyOTFCLELDDWVXEI-UHFFFAOYSA-N
MW495.46 g/mol
LogP3.90
Rot. Bonds7

About 2-[4-[7-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide

2-[4-[7-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 167343247) has the molecular formula C25H20F3N5O3 and a molecular weight of 495.46 g/mol. Its IUPAC name is 2-[4-[7-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name2-[4-[7-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
PubChem CID167343247
Molecular FormulaC25H20F3N5O3
Molecular Weight495.46 g/mol
Exact Mass495.15
IUPAC Name2-[4-[7-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
SMILESNC(=O)C1(C(N)=O)CC1c1ccc(Oc2ccnc3cc(-c4cnn(CC(F)(F)F)c4)ccc23)cc1
InChIInChI=1S/C25H20F3N5O3/c26-25(27,28)13-33-12-16(11-32-33)15-3-6-18-20(9-15)31-8-7-21(18)36-17-4-1-14(2-5-17)19-10-24(19,22(29)34)23(30)35/h1-9,11-12,19H,10,13H2,(H2,29,34)(H2,30,35)
InChIKeyOTFCLELDDWVXEI-UHFFFAOYSA-N
XLogP3.90
TPSA126.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.46
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?
The IUPAC name of 2-[4-[7-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (CID 167343247) is 2-[4-[7-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 2-[4-[7-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 2-[4-[7-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is NC(=O)C1(C(N)=O)CC1c1ccc(Oc2ccnc3cc(-c4cnn(CC(F)(F)F)c4)ccc23)cc1.
What is the InChIKey of 2-[4-[7-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?
The InChIKey is OTFCLELDDWVXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O3/c26-25(27,28)13-33-12-16(11-32-33)15-3-6-18-20(9-15)31-8-7-21(18)36-17-4-1-14(2-5-17)19-10-24(19,22(29)34)23(30)35/h1-9,11-12,19H,10,13H2,(H2,29,34)(H2,30,35).
What are the key properties of 2-[4-[7-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?
2-[4-[7-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 495.46 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 167343247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).