N-[7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-3-[[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide

C36H25F8N5O4 — CID 177012869

IUPACN-[7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-3-[[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
SMILESCCN1C(=O)C(NC(=O)c2cccc(C(F)(F)F)c2)C(c2ccc(F)cc2)c2c(NC(=O)COc3c(F)c(F)cc(F)c3F)nn(-c3ccccc3)c21
InChIInChI=1S/C36H25F8N5O4/c1-2-48-34-27(26(18-11-13-21(37)14-12-18)30(35(48)52)46-33(51)19-7-6-8-20(15-19)36(42,43)44)32(47-49(34)22-9-4-3-5-10-22)45-25(50)17-53-31-28(40)23(38)16-24(39)29(31)41/h3-16,26,30H,2,17H2,1H3,(H,46,51)(H,45,47,50)
InChIKeyGTJJSQNKADPRPJ-UHFFFAOYSA-N
MW743.61 g/mol
LogP6.90
Rot. Bonds9

About N-[7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-3-[[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide

N-[7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-3-[[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (PubChem CID 177012869) has the molecular formula C36H25F8N5O4 and a molecular weight of 743.61 g/mol. Its IUPAC name is N-[7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-3-[[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-3-[[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
PubChem CID177012869
Molecular FormulaC36H25F8N5O4
Molecular Weight743.61 g/mol
Exact Mass743.18
IUPAC NameN-[7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-3-[[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
SMILESCCN1C(=O)C(NC(=O)c2cccc(C(F)(F)F)c2)C(c2ccc(F)cc2)c2c(NC(=O)COc3c(F)c(F)cc(F)c3F)nn(-c3ccccc3)c21
InChIInChI=1S/C36H25F8N5O4/c1-2-48-34-27(26(18-11-13-21(37)14-12-18)30(35(48)52)46-33(51)19-7-6-8-20(15-19)36(42,43)44)32(47-49(34)22-9-4-3-5-10-22)45-25(50)17-53-31-28(40)23(38)16-24(39)29(31)41/h3-16,26,30H,2,17H2,1H3,(H,46,51)(H,45,47,50)
InChIKeyGTJJSQNKADPRPJ-UHFFFAOYSA-N
XLogP6.90
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.61
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-3-[[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-3-[[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (CID 177012869) is N-[7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-3-[[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-3-[[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-3-[[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide is CCN1C(=O)C(NC(=O)c2cccc(C(F)(F)F)c2)C(c2ccc(F)cc2)c2c(NC(=O)COc3c(F)c(F)cc(F)c3F)nn(-c3ccccc3)c21.
What is the InChIKey of N-[7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-3-[[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is GTJJSQNKADPRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25F8N5O4/c1-2-48-34-27(26(18-11-13-21(37)14-12-18)30(35(48)52)46-33(51)19-7-6-8-20(15-19)36(42,43)44)32(47-49(34)22-9-4-3-5-10-22)45-25(50)17-53-31-28(40)23(38)16-24(39)29(31)41/h3-16,26,30H,2,17H2,1H3,(H,46,51)(H,45,47,50).
What are the key properties of N-[7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-3-[[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?
N-[7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-3-[[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 743.61 g/mol, XLogP of 6.90, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-3-[[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 177012869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).