N-(2-morpholin-4-ylethyl)-4-[[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1,2,4-benzotriazin-7-yl]oxy]pyridine-2-carboxamide

C27H25F3N8O5 — CID 59135354

IUPACN-(2-morpholin-4-ylethyl)-4-[[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1,2,4-benzotriazin-7-yl]oxy]pyridine-2-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1nnc2cc(Oc3ccnc(C(=O)NCCN4CCOCC4)c3)ccc2n1
InChIInChI=1S/C27H25F3N8O5/c28-27(29,30)43-18-3-1-17(2-4-18)33-26(40)35-25-34-21-6-5-19(15-22(21)36-37-25)42-20-7-8-31-23(16-20)24(39)32-9-10-38-11-13-41-14-12-38/h1-8,15-16H,9-14H2,(H,32,39)(H2,33,34,35,37,40)
InChIKeyLJWDSJVDHNLDRK-UHFFFAOYSA-N
MW598.54 g/mol
LogP3.82
Rot. Bonds9

About N-(2-morpholin-4-ylethyl)-4-[[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1,2,4-benzotriazin-7-yl]oxy]pyridine-2-carboxamide

N-(2-morpholin-4-ylethyl)-4-[[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1,2,4-benzotriazin-7-yl]oxy]pyridine-2-carboxamide (PubChem CID 59135354) has the molecular formula C27H25F3N8O5 and a molecular weight of 598.54 g/mol. Its IUPAC name is N-(2-morpholin-4-ylethyl)-4-[[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1,2,4-benzotriazin-7-yl]oxy]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(2-morpholin-4-ylethyl)-4-[[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1,2,4-benzotriazin-7-yl]oxy]pyridine-2-carboxamide
PubChem CID59135354
Molecular FormulaC27H25F3N8O5
Molecular Weight598.54 g/mol
Exact Mass598.19
IUPAC NameN-(2-morpholin-4-ylethyl)-4-[[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1,2,4-benzotriazin-7-yl]oxy]pyridine-2-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1nnc2cc(Oc3ccnc(C(=O)NCCN4CCOCC4)c3)ccc2n1
InChIInChI=1S/C27H25F3N8O5/c28-27(29,30)43-18-3-1-17(2-4-18)33-26(40)35-25-34-21-6-5-19(15-22(21)36-37-25)42-20-7-8-31-23(16-20)24(39)32-9-10-38-11-13-41-14-12-38/h1-8,15-16H,9-14H2,(H,32,39)(H2,33,34,35,37,40)
InChIKeyLJWDSJVDHNLDRK-UHFFFAOYSA-N
XLogP3.82
TPSA152.72 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.54
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(2-morpholin-4-ylethyl)-4-[[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1,2,4-benzotriazin-7-yl]oxy]pyridine-2-carboxamide?
The IUPAC name of N-(2-morpholin-4-ylethyl)-4-[[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1,2,4-benzotriazin-7-yl]oxy]pyridine-2-carboxamide (CID 59135354) is N-(2-morpholin-4-ylethyl)-4-[[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1,2,4-benzotriazin-7-yl]oxy]pyridine-2-carboxamide.
What is the SMILES notation for N-(2-morpholin-4-ylethyl)-4-[[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1,2,4-benzotriazin-7-yl]oxy]pyridine-2-carboxamide?
The canonical SMILES for N-(2-morpholin-4-ylethyl)-4-[[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1,2,4-benzotriazin-7-yl]oxy]pyridine-2-carboxamide is O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1nnc2cc(Oc3ccnc(C(=O)NCCN4CCOCC4)c3)ccc2n1.
What is the InChIKey of N-(2-morpholin-4-ylethyl)-4-[[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1,2,4-benzotriazin-7-yl]oxy]pyridine-2-carboxamide?
The InChIKey is LJWDSJVDHNLDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N8O5/c28-27(29,30)43-18-3-1-17(2-4-18)33-26(40)35-25-34-21-6-5-19(15-22(21)36-37-25)42-20-7-8-31-23(16-20)24(39)32-9-10-38-11-13-41-14-12-38/h1-8,15-16H,9-14H2,(H,32,39)(H2,33,34,35,37,40).
What are the key properties of N-(2-morpholin-4-ylethyl)-4-[[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1,2,4-benzotriazin-7-yl]oxy]pyridine-2-carboxamide?
N-(2-morpholin-4-ylethyl)-4-[[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1,2,4-benzotriazin-7-yl]oxy]pyridine-2-carboxamide has a molecular weight of 598.54 g/mol, XLogP of 3.82, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-morpholin-4-ylethyl)-4-[[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1,2,4-benzotriazin-7-yl]oxy]pyridine-2-carboxamide is sourced from PubChem (CID 59135354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).