5-[2-[1-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]ethyl]pyrazol-4-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide

C28H25ClF3N7O2 — CID 171066417

IUPAC5-[2-[1-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]ethyl]pyrazol-4-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
SMILESNC(=O)c1ccc2c(c1)nc(NCCc1cnn(CCNCc3ccc(OC(F)(F)F)c(Cl)c3)c1)c1ccncc12
InChIInChI=1S/C28H25ClF3N7O2/c29-23-11-17(1-4-25(23)41-28(30,31)32)13-35-9-10-39-16-18(14-37-39)5-8-36-27-21-6-7-34-15-22(21)20-3-2-19(26(33)40)12-24(20)38-27/h1-4,6-7,11-12,14-16,35H,5,8-10,13H2,(H2,33,40)(H,36,38)
InChIKeyJFGMOSNEHSRBSO-UHFFFAOYSA-N
MW584.00 g/mol
LogP5.07
Rot. Bonds11

About 5-[2-[1-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]ethyl]pyrazol-4-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide

5-[2-[1-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]ethyl]pyrazol-4-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (PubChem CID 171066417) has the molecular formula C28H25ClF3N7O2 and a molecular weight of 584.00 g/mol. Its IUPAC name is 5-[2-[1-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]ethyl]pyrazol-4-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.

Molecular Properties

Compound Name5-[2-[1-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]ethyl]pyrazol-4-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
PubChem CID171066417
Molecular FormulaC28H25ClF3N7O2
Molecular Weight584.00 g/mol
Exact Mass583.17
IUPAC Name5-[2-[1-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]ethyl]pyrazol-4-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
SMILESNC(=O)c1ccc2c(c1)nc(NCCc1cnn(CCNCc3ccc(OC(F)(F)F)c(Cl)c3)c1)c1ccncc12
InChIInChI=1S/C28H25ClF3N7O2/c29-23-11-17(1-4-25(23)41-28(30,31)32)13-35-9-10-39-16-18(14-37-39)5-8-36-27-21-6-7-34-15-22(21)20-3-2-19(26(33)40)12-24(20)38-27/h1-4,6-7,11-12,14-16,35H,5,8-10,13H2,(H2,33,40)(H,36,38)
InChIKeyJFGMOSNEHSRBSO-UHFFFAOYSA-N
XLogP5.07
TPSA119.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.00
LogP ≤ 55.07
H-Bond Donors ≤ 53
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-[1-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]ethyl]pyrazol-4-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The IUPAC name of 5-[2-[1-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]ethyl]pyrazol-4-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (CID 171066417) is 5-[2-[1-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]ethyl]pyrazol-4-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.
What is the SMILES notation for 5-[2-[1-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]ethyl]pyrazol-4-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The canonical SMILES for 5-[2-[1-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]ethyl]pyrazol-4-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is NC(=O)c1ccc2c(c1)nc(NCCc1cnn(CCNCc3ccc(OC(F)(F)F)c(Cl)c3)c1)c1ccncc12.
What is the InChIKey of 5-[2-[1-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]ethyl]pyrazol-4-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The InChIKey is JFGMOSNEHSRBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF3N7O2/c29-23-11-17(1-4-25(23)41-28(30,31)32)13-35-9-10-39-16-18(14-37-39)5-8-36-27-21-6-7-34-15-22(21)20-3-2-19(26(33)40)12-24(20)38-27/h1-4,6-7,11-12,14-16,35H,5,8-10,13H2,(H2,33,40)(H,36,38).
What are the key properties of 5-[2-[1-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]ethyl]pyrazol-4-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
5-[2-[1-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]ethyl]pyrazol-4-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide has a molecular weight of 584.00 g/mol, XLogP of 5.07, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[1-[2-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]ethyl]pyrazol-4-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is sourced from PubChem (CID 171066417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).