ethyl 2-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoate

C27H24F5N3O4 — CID 166919263

IUPACethyl 2-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)C2(c3ccc(OC(F)(F)F)cc3F)CC2)cc(F)c1-c1cnn(CC2CC2)c1
InChIInChI=1S/C27H24F5N3O4/c1-2-38-24(36)19-9-17(10-22(29)23(19)16-12-33-35(14-16)13-15-3-4-15)34-25(37)26(7-8-26)20-6-5-18(11-21(20)28)39-27(30,31)32/h5-6,9-12,14-15H,2-4,7-8,13H2,1H3,(H,34,37)
InChIKeyLIDPDBDWLHZCFH-UHFFFAOYSA-N
MW549.50 g/mol
LogP5.98
Rot. Bonds9

About ethyl 2-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoate

ethyl 2-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoate (PubChem CID 166919263) has the molecular formula C27H24F5N3O4 and a molecular weight of 549.50 g/mol. Its IUPAC name is ethyl 2-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoate
PubChem CID166919263
Molecular FormulaC27H24F5N3O4
Molecular Weight549.50 g/mol
Exact Mass549.17
IUPAC Nameethyl 2-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)C2(c3ccc(OC(F)(F)F)cc3F)CC2)cc(F)c1-c1cnn(CC2CC2)c1
InChIInChI=1S/C27H24F5N3O4/c1-2-38-24(36)19-9-17(10-22(29)23(19)16-12-33-35(14-16)13-15-3-4-15)34-25(37)26(7-8-26)20-6-5-18(11-21(20)28)39-27(30,31)32/h5-6,9-12,14-15H,2-4,7-8,13H2,1H3,(H,34,37)
InChIKeyLIDPDBDWLHZCFH-UHFFFAOYSA-N
XLogP5.98
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.50
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoate?
The IUPAC name of ethyl 2-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoate (CID 166919263) is ethyl 2-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoate is CCOC(=O)c1cc(NC(=O)C2(c3ccc(OC(F)(F)F)cc3F)CC2)cc(F)c1-c1cnn(CC2CC2)c1.
What is the InChIKey of ethyl 2-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoate?
The InChIKey is LIDPDBDWLHZCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F5N3O4/c1-2-38-24(36)19-9-17(10-22(29)23(19)16-12-33-35(14-16)13-15-3-4-15)34-25(37)26(7-8-26)20-6-5-18(11-21(20)28)39-27(30,31)32/h5-6,9-12,14-15H,2-4,7-8,13H2,1H3,(H,34,37).
What are the key properties of ethyl 2-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoate?
ethyl 2-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoate has a molecular weight of 549.50 g/mol, XLogP of 5.98, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoate is sourced from PubChem (CID 166919263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).