2-[4-(aminomethyl)phenyl]-3-phenyl-N-[2-(1,3-thiazol-2-yl)ethyl]-1,6-naphthyridine-5-carboxamide;2,2,2-trifluoroacetic acid

C29H24F3N5O3S — CID 171927240

IUPAC2-[4-(aminomethyl)phenyl]-3-phenyl-N-[2-(1,3-thiazol-2-yl)ethyl]-1,6-naphthyridine-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESNCc1ccc(-c2nc3ccnc(C(=O)NCCc4nccs4)c3cc2-c2ccccc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H23N5OS.C2HF3O2/c28-17-18-6-8-20(9-7-18)25-21(19-4-2-1-3-5-19)16-22-23(32-25)10-12-30-26(22)27(33)31-13-11-24-29-14-15-34-24;3-2(4,5)1(6)7/h1-10,12,14-16H,11,13,17,28H2,(H,31,33);(H,6,7)
InChIKeyZXIHVXZQLMUPPP-UHFFFAOYSA-N
MW579.60 g/mol
LogP5.48
Rot. Bonds7

About 2-[4-(aminomethyl)phenyl]-3-phenyl-N-[2-(1,3-thiazol-2-yl)ethyl]-1,6-naphthyridine-5-carboxamide;2,2,2-trifluoroacetic acid

2-[4-(aminomethyl)phenyl]-3-phenyl-N-[2-(1,3-thiazol-2-yl)ethyl]-1,6-naphthyridine-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 171927240) has the molecular formula C29H24F3N5O3S and a molecular weight of 579.60 g/mol. Its IUPAC name is 2-[4-(aminomethyl)phenyl]-3-phenyl-N-[2-(1,3-thiazol-2-yl)ethyl]-1,6-naphthyridine-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-(aminomethyl)phenyl]-3-phenyl-N-[2-(1,3-thiazol-2-yl)ethyl]-1,6-naphthyridine-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID171927240
Molecular FormulaC29H24F3N5O3S
Molecular Weight579.60 g/mol
Exact Mass579.16
IUPAC Name2-[4-(aminomethyl)phenyl]-3-phenyl-N-[2-(1,3-thiazol-2-yl)ethyl]-1,6-naphthyridine-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESNCc1ccc(-c2nc3ccnc(C(=O)NCCc4nccs4)c3cc2-c2ccccc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H23N5OS.C2HF3O2/c28-17-18-6-8-20(9-7-18)25-21(19-4-2-1-3-5-19)16-22-23(32-25)10-12-30-26(22)27(33)31-13-11-24-29-14-15-34-24;3-2(4,5)1(6)7/h1-10,12,14-16H,11,13,17,28H2,(H,31,33);(H,6,7)
InChIKeyZXIHVXZQLMUPPP-UHFFFAOYSA-N
XLogP5.48
TPSA131.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.60
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)phenyl]-3-phenyl-N-[2-(1,3-thiazol-2-yl)ethyl]-1,6-naphthyridine-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-(aminomethyl)phenyl]-3-phenyl-N-[2-(1,3-thiazol-2-yl)ethyl]-1,6-naphthyridine-5-carboxamide;2,2,2-trifluoroacetic acid (CID 171927240) is 2-[4-(aminomethyl)phenyl]-3-phenyl-N-[2-(1,3-thiazol-2-yl)ethyl]-1,6-naphthyridine-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-(aminomethyl)phenyl]-3-phenyl-N-[2-(1,3-thiazol-2-yl)ethyl]-1,6-naphthyridine-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-(aminomethyl)phenyl]-3-phenyl-N-[2-(1,3-thiazol-2-yl)ethyl]-1,6-naphthyridine-5-carboxamide;2,2,2-trifluoroacetic acid is NCc1ccc(-c2nc3ccnc(C(=O)NCCc4nccs4)c3cc2-c2ccccc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-(aminomethyl)phenyl]-3-phenyl-N-[2-(1,3-thiazol-2-yl)ethyl]-1,6-naphthyridine-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZXIHVXZQLMUPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5OS.C2HF3O2/c28-17-18-6-8-20(9-7-18)25-21(19-4-2-1-3-5-19)16-22-23(32-25)10-12-30-26(22)27(33)31-13-11-24-29-14-15-34-24;3-2(4,5)1(6)7/h1-10,12,14-16H,11,13,17,28H2,(H,31,33);(H,6,7).
What are the key properties of 2-[4-(aminomethyl)phenyl]-3-phenyl-N-[2-(1,3-thiazol-2-yl)ethyl]-1,6-naphthyridine-5-carboxamide;2,2,2-trifluoroacetic acid?
2-[4-(aminomethyl)phenyl]-3-phenyl-N-[2-(1,3-thiazol-2-yl)ethyl]-1,6-naphthyridine-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 579.60 g/mol, XLogP of 5.48, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)phenyl]-3-phenyl-N-[2-(1,3-thiazol-2-yl)ethyl]-1,6-naphthyridine-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171927240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).