2-[4-[1-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]guanidine;2,2,2-trifluoroacetic acid

C25H25F3N6O4 — CID 157099275

IUPAC2-[4-[1-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]guanidine;2,2,2-trifluoroacetic acid
SMILESNC(N)=Nc1ccc(C2=CCN(C(=O)C=Cc3cnc4c(c3)CCC(=O)N4)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H24N6O2.C2HF3O2/c24-23(25)27-19-5-2-16(3-6-19)17-9-11-29(12-10-17)21(31)8-1-15-13-18-4-7-20(30)28-22(18)26-14-15;3-2(4,5)1(6)7/h1-3,5-6,8-9,13-14H,4,7,10-12H2,(H4,24,25,27)(H,26,28,30);(H,6,7)
InChIKeyAFOPRRDUNAYNPY-UHFFFAOYSA-N
MW530.51 g/mol
LogP2.83
Rot. Bonds4

About 2-[4-[1-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]guanidine;2,2,2-trifluoroacetic acid

2-[4-[1-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]guanidine;2,2,2-trifluoroacetic acid (PubChem CID 157099275) has the molecular formula C25H25F3N6O4 and a molecular weight of 530.51 g/mol. Its IUPAC name is 2-[4-[1-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]guanidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-[1-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]guanidine;2,2,2-trifluoroacetic acid
PubChem CID157099275
Molecular FormulaC25H25F3N6O4
Molecular Weight530.51 g/mol
Exact Mass530.19
IUPAC Name2-[4-[1-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]guanidine;2,2,2-trifluoroacetic acid
SMILESNC(N)=Nc1ccc(C2=CCN(C(=O)C=Cc3cnc4c(c3)CCC(=O)N4)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H24N6O2.C2HF3O2/c24-23(25)27-19-5-2-16(3-6-19)17-9-11-29(12-10-17)21(31)8-1-15-13-18-4-7-20(30)28-22(18)26-14-15;3-2(4,5)1(6)7/h1-3,5-6,8-9,13-14H,4,7,10-12H2,(H4,24,25,27)(H,26,28,30);(H,6,7)
InChIKeyAFOPRRDUNAYNPY-UHFFFAOYSA-N
XLogP2.83
TPSA164.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.51
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[4-[1-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]guanidine;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-Amino-1-methyl-3-[5-[[3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-3,4-dihydropyrimido[4,5-d]pyrimidine-2(1H)-one
CID 10062694
N-(4-(Trifluoromethyl)phenyl)-1-(3-(trifluoromethyl)-pyridin-2-yl)-1,2,3,6-tetrahydropyridine-4-carboxamide
CID 11338988
N-(4-tert-Butylphenyl)-1-(3-(trifluoromethyl)pyridin-2-yl)-1,2,3,6-tetrahydropyridine-4-carboxamide
CID 11407011
rac-1-oxo-2,3-diphenyl-N-(6-(trifluoromethyl)pyridin-3-yl)-2,7-diazaspiro[3.5]nonane-7-carboxamide
CID 44570933
N-[5-(3,5-difluorophenyl)-2-pyridinyl]-4-(3-methyl-2-oxo-1,3-diazinan-1-yl)cyclohexane-1-carboxamide
CID 46912327
N-[5-(3,5-difluorophenyl)-2-pyridinyl]-4-(2-oxo-1,3-diazinan-1-yl)cyclohexane-1-carboxamide
CID 46913512
cis-4-(2-Oxo-piperidin-1-yl)-cyclohexanecarboxylic acid [5-(3,5-difluoro-phenyl)-pyridin-2-yl]-amide
CID 46913706
6-[4-(4-pyridin-2-ylpiperazin-1-yl)butanoyl]-3,4-dihydro-1H-quinolin-2-one
CID 164609172
6-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-3,4-dihydro-1H-quinolin-2-one
CID 164611932
oxalic acid;N-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)butanoyl]phenyl]acetamide
CID 164628176
N-(4-butan-2-ylphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide
CID 4840613
(S)-1-oxo-3-phenyl-2-(pyridin-2-yl)-N-(4-(trifluoromethyl)phenyl)-2,7-diazaspiro[3.5]nonane-7-carboxamide
CID 25195123

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]guanidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-[1-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]guanidine;2,2,2-trifluoroacetic acid (CID 157099275) is 2-[4-[1-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]guanidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-[1-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]guanidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-[1-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]guanidine;2,2,2-trifluoroacetic acid is NC(N)=Nc1ccc(C2=CCN(C(=O)C=Cc3cnc4c(c3)CCC(=O)N4)CC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[1-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]guanidine;2,2,2-trifluoroacetic acid?
The InChIKey is AFOPRRDUNAYNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2.C2HF3O2/c24-23(25)27-19-5-2-16(3-6-19)17-9-11-29(12-10-17)21(31)8-1-15-13-18-4-7-20(30)28-22(18)26-14-15;3-2(4,5)1(6)7/h1-3,5-6,8-9,13-14H,4,7,10-12H2,(H4,24,25,27)(H,26,28,30);(H,6,7).
What are the key properties of 2-[4-[1-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]guanidine;2,2,2-trifluoroacetic acid?
2-[4-[1-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]guanidine;2,2,2-trifluoroacetic acid has a molecular weight of 530.51 g/mol, XLogP of 2.83, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]guanidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157099275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).