5-[2-[4-[[3-(1H-pyrazol-4-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide

C31H32F3N7O3 — CID 164915296

IUPAC5-[2-[4-[[3-(1H-pyrazol-4-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
SMILESNC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc1cc(Cc3cn[nH]c3)cc(OC(F)(F)F)c1)c1ccncc12
InChIInChI=1S/C31H32F3N7O3/c32-31(33,34)44-24-13-20(12-22-17-39-40-18-22)11-21(14-24)16-36-6-1-2-9-43-10-8-38-30-26-5-7-37-19-27(26)25-4-3-23(29(35)42)15-28(25)41-30/h3-5,7,11,13-15,17-19,36H,1-2,6,8-10,12,16H2,(H2,35,42)(H,38,41)(H,39,40)
InChIKeyAYVLTTZAGWJFCV-UHFFFAOYSA-N
MW607.64 g/mol
LogP5.09
Rot. Bonds15

About 5-[2-[4-[[3-(1H-pyrazol-4-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide

5-[2-[4-[[3-(1H-pyrazol-4-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (PubChem CID 164915296) has the molecular formula C31H32F3N7O3 and a molecular weight of 607.64 g/mol. Its IUPAC name is 5-[2-[4-[[3-(1H-pyrazol-4-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.

Molecular Properties

Compound Name5-[2-[4-[[3-(1H-pyrazol-4-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
PubChem CID164915296
Molecular FormulaC31H32F3N7O3
Molecular Weight607.64 g/mol
Exact Mass607.25
IUPAC Name5-[2-[4-[[3-(1H-pyrazol-4-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
SMILESNC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc1cc(Cc3cn[nH]c3)cc(OC(F)(F)F)c1)c1ccncc12
InChIInChI=1S/C31H32F3N7O3/c32-31(33,34)44-24-13-20(12-22-17-39-40-18-22)11-21(14-24)16-36-6-1-2-9-43-10-8-38-30-26-5-7-37-19-27(26)25-4-3-23(29(35)42)15-28(25)41-30/h3-5,7,11,13-15,17-19,36H,1-2,6,8-10,12,16H2,(H2,35,42)(H,38,41)(H,39,40)
InChIKeyAYVLTTZAGWJFCV-UHFFFAOYSA-N
XLogP5.09
TPSA140.07 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.64
LogP ≤ 55.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[[3-(1H-pyrazol-4-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The IUPAC name of 5-[2-[4-[[3-(1H-pyrazol-4-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (CID 164915296) is 5-[2-[4-[[3-(1H-pyrazol-4-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.
What is the SMILES notation for 5-[2-[4-[[3-(1H-pyrazol-4-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The canonical SMILES for 5-[2-[4-[[3-(1H-pyrazol-4-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is NC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc1cc(Cc3cn[nH]c3)cc(OC(F)(F)F)c1)c1ccncc12.
What is the InChIKey of 5-[2-[4-[[3-(1H-pyrazol-4-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The InChIKey is AYVLTTZAGWJFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N7O3/c32-31(33,34)44-24-13-20(12-22-17-39-40-18-22)11-21(14-24)16-36-6-1-2-9-43-10-8-38-30-26-5-7-37-19-27(26)25-4-3-23(29(35)42)15-28(25)41-30/h3-5,7,11,13-15,17-19,36H,1-2,6,8-10,12,16H2,(H2,35,42)(H,38,41)(H,39,40).
What are the key properties of 5-[2-[4-[[3-(1H-pyrazol-4-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
5-[2-[4-[[3-(1H-pyrazol-4-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide has a molecular weight of 607.64 g/mol, XLogP of 5.09, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[[3-(1H-pyrazol-4-ylmethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is sourced from PubChem (CID 164915296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).