3-(3,4-difluorophenyl)-2-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]prop-2-enamide

C25H21F2N5O2 — CID 91413027

IUPAC3-(3,4-difluorophenyl)-2-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]prop-2-enamide
SMILESCOc1ccc2nccc(-n3cc4c(n3)CCC(C(=Cc3ccc(F)c(F)c3)C(N)=O)C4)c2n1
InChIInChI=1S/C25H21F2N5O2/c1-34-23-7-6-21-24(30-23)22(8-9-29-21)32-13-16-12-15(3-5-20(16)31-32)17(25(28)33)10-14-2-4-18(26)19(27)11-14/h2,4,6-11,13,15H,3,5,12H2,1H3,(H2,28,33)
InChIKeyWAXKJDUIOWYQRC-UHFFFAOYSA-N
MW461.47 g/mol
LogP3.78
Rot. Bonds5

About 3-(3,4-difluorophenyl)-2-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]prop-2-enamide

3-(3,4-difluorophenyl)-2-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]prop-2-enamide (PubChem CID 91413027) has the molecular formula C25H21F2N5O2 and a molecular weight of 461.47 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-2-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]prop-2-enamide.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-2-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]prop-2-enamide
PubChem CID91413027
Molecular FormulaC25H21F2N5O2
Molecular Weight461.47 g/mol
Exact Mass461.17
IUPAC Name3-(3,4-difluorophenyl)-2-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]prop-2-enamide
SMILESCOc1ccc2nccc(-n3cc4c(n3)CCC(C(=Cc3ccc(F)c(F)c3)C(N)=O)C4)c2n1
InChIInChI=1S/C25H21F2N5O2/c1-34-23-7-6-21-24(30-23)22(8-9-29-21)32-13-16-12-15(3-5-20(16)31-32)17(25(28)33)10-14-2-4-18(26)19(27)11-14/h2,4,6-11,13,15H,3,5,12H2,1H3,(H2,28,33)
InChIKeyWAXKJDUIOWYQRC-UHFFFAOYSA-N
XLogP3.78
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-(2,4-Difluorophenoxy)pyrido[3,2-d]pyridazin-5-yl)-4-methylbenzamide
CID 46205513
N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-methoxyphenyl)-5-fluoropyridine-2-carboxamide
CID 91937643
4-[(4-fluoro-1H-indol-2-yl)methylamino]-N-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)cyclohexane-1-carboxamide;hydrochloride
CID 44529925
N-[[1-(6-methoxy-3-pyridinyl)indazol-5-yl]methyl]-2-propylpentanamide
CID 45270116
1-[(1S)-1-(4-fluorophenyl)ethyl]-8-(2-methoxy-4-pyridinyl)triazolo[4,5-c]quinoline
CID 137654914
NBTIs-IN-5
CID 163408985
8-Fluoro-7-[(6-methoxy-3-pyridinyl)methyl]-4-(1-methylpyrazol-4-yl)quinoline-2-carboxamide
CID 89554849
8-Fluoro-7-[(2-methoxy-3-pyridinyl)methyl]-4-(1-methylpyrazol-4-yl)quinoline-2-carboxamide
CID 89554855
8-Fluoro-7-[(2-methoxy-6-methyl-4-pyridinyl)methyl]-4-(1-methylpyrazol-4-yl)quinoline-2-carboxamide
CID 89554870
7-[(6-Methoxy-3-pyridinyl)methyl]-4-(1-methyl-1H-pyrazol-4-yl)-2-quinolinecarboxamide
CID 89554921
US11597728, Example 130
CID 148278120
US11597728, Example 265
CID 148556826

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-2-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]prop-2-enamide?
The IUPAC name of 3-(3,4-difluorophenyl)-2-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]prop-2-enamide (CID 91413027) is 3-(3,4-difluorophenyl)-2-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]prop-2-enamide.
What is the SMILES notation for 3-(3,4-difluorophenyl)-2-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]prop-2-enamide?
The canonical SMILES for 3-(3,4-difluorophenyl)-2-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]prop-2-enamide is COc1ccc2nccc(-n3cc4c(n3)CCC(C(=Cc3ccc(F)c(F)c3)C(N)=O)C4)c2n1.
What is the InChIKey of 3-(3,4-difluorophenyl)-2-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]prop-2-enamide?
The InChIKey is WAXKJDUIOWYQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N5O2/c1-34-23-7-6-21-24(30-23)22(8-9-29-21)32-13-16-12-15(3-5-20(16)31-32)17(25(28)33)10-14-2-4-18(26)19(27)11-14/h2,4,6-11,13,15H,3,5,12H2,1H3,(H2,28,33).
What are the key properties of 3-(3,4-difluorophenyl)-2-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]prop-2-enamide?
3-(3,4-difluorophenyl)-2-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]prop-2-enamide has a molecular weight of 461.47 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-2-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]prop-2-enamide is sourced from PubChem (CID 91413027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).