N-[4-[4-[[3-(5-amino-1,3,4-oxadiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide

C25H19F4N7O4 — CID 118233967

IUPACN-[4-[4-[[3-(5-amino-1,3,4-oxadiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide
SMILESNc1nnc(-c2cc(NC(=O)Nc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)c(F)c3)cc(C(F)(F)F)c2)o1
InChIInChI=1S/C25H19F4N7O4/c26-18-10-15(3-4-19(18)39-17-5-6-31-20(11-17)34-21(37)12-1-2-12)32-24(38)33-16-8-13(22-35-36-23(30)40-22)7-14(9-16)25(27,28)29/h3-12H,1-2H2,(H2,30,36)(H,31,34,37)(H2,32,33,38)
InChIKeyOZEFLAWEOOXTPU-UHFFFAOYSA-N
MW557.46 g/mol
LogP5.66
Rot. Bonds7

About N-[4-[4-[[3-(5-amino-1,3,4-oxadiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide

N-[4-[4-[[3-(5-amino-1,3,4-oxadiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide (PubChem CID 118233967) has the molecular formula C25H19F4N7O4 and a molecular weight of 557.46 g/mol. Its IUPAC name is N-[4-[4-[[3-(5-amino-1,3,4-oxadiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[4-[[3-(5-amino-1,3,4-oxadiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide
PubChem CID118233967
Molecular FormulaC25H19F4N7O4
Molecular Weight557.46 g/mol
Exact Mass557.14
IUPAC NameN-[4-[4-[[3-(5-amino-1,3,4-oxadiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide
SMILESNc1nnc(-c2cc(NC(=O)Nc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)c(F)c3)cc(C(F)(F)F)c2)o1
InChIInChI=1S/C25H19F4N7O4/c26-18-10-15(3-4-19(18)39-17-5-6-31-20(11-17)34-21(37)12-1-2-12)32-24(38)33-16-8-13(22-35-36-23(30)40-22)7-14(9-16)25(27,28)29/h3-12H,1-2H2,(H2,30,36)(H,31,34,37)(H2,32,33,38)
InChIKeyOZEFLAWEOOXTPU-UHFFFAOYSA-N
XLogP5.66
TPSA157.29 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.46
LogP ≤ 55.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

5-{2-[2-(pyridin-4-yl)ethyl]pyridin-3-yl}-N-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-amine
CID 23644878
N-[4-(chlorodifluoromethoxy)phenyl]-5-{3-[2-(pyridin-4-yl)ethyl]pyridin-4-yl}-1,3,4-oxadiazol-2-amine
CID 23644880
5-{3-[2-(pyridin-4-yl)ethyl]pyridin-4-yl}-N-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-amine
CID 23644881
5-{4-[2-(pyridin-4-yl)ethyl]pyridin-3-yl}-N-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-amine
CID 23644884
5-{3-[2-(pyridin-4-yl)ethyl]pyridin-4-yl}-N-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-amine
CID 23644887
4-Methyl-N-(5-(3-(pyridin-3-YL)phenyl)-1,3,4-oxadiazol-2-YL)-2,3,4,5-tetrahydrobenzo[F][1,4]oxazepin-7-amine
CID 44527002
US9359338, Exe. 040
CID 118233790
US9359338, Exe. 238
CID 118233909
US9359338, Exe. 186
CID 118233945
US9359338, Exe. 159
CID 118233993
1-(5-Pyridin-4-yl-1,3,4-oxadiazol-2-yl)-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]urea
CID 172104019
4-[4-[[3-tert-butyl-1-(3,5-dimethylphenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
CID 16222658

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[3-(5-amino-1,3,4-oxadiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[4-[[3-(5-amino-1,3,4-oxadiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide (CID 118233967) is N-[4-[4-[[3-(5-amino-1,3,4-oxadiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[4-[[3-(5-amino-1,3,4-oxadiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[4-[[3-(5-amino-1,3,4-oxadiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide is Nc1nnc(-c2cc(NC(=O)Nc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)c(F)c3)cc(C(F)(F)F)c2)o1.
What is the InChIKey of N-[4-[4-[[3-(5-amino-1,3,4-oxadiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide?
The InChIKey is OZEFLAWEOOXTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F4N7O4/c26-18-10-15(3-4-19(18)39-17-5-6-31-20(11-17)34-21(37)12-1-2-12)32-24(38)33-16-8-13(22-35-36-23(30)40-22)7-14(9-16)25(27,28)29/h3-12H,1-2H2,(H2,30,36)(H,31,34,37)(H2,32,33,38).
What are the key properties of N-[4-[4-[[3-(5-amino-1,3,4-oxadiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide?
N-[4-[4-[[3-(5-amino-1,3,4-oxadiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide has a molecular weight of 557.46 g/mol, XLogP of 5.66, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[3-(5-amino-1,3,4-oxadiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 118233967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).