2-fluoro-5-(1-methylpyrazol-3-yl)-N-(2-phenyl-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)-4-(trifluoromethyl)benzamide

C26H21F4N5O — CID 118411442

IUPAC2-fluoro-5-(1-methylpyrazol-3-yl)-N-(2-phenyl-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3cc4c(nc3-c3ccccc3)CCNC4)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C26H21F4N5O/c1-35-10-8-22(34-35)17-12-18(20(27)13-19(17)26(28,29)30)25(36)33-23-11-16-14-31-9-7-21(16)32-24(23)15-5-3-2-4-6-15/h2-6,8,10-13,31H,7,9,14H2,1H3,(H,33,36)
InChIKeyYVNMNLJEKCXJSX-UHFFFAOYSA-N
MW495.48 g/mol
LogP5.20
Rot. Bonds4

About 2-fluoro-5-(1-methylpyrazol-3-yl)-N-(2-phenyl-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)-4-(trifluoromethyl)benzamide

2-fluoro-5-(1-methylpyrazol-3-yl)-N-(2-phenyl-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 118411442) has the molecular formula C26H21F4N5O and a molecular weight of 495.48 g/mol. Its IUPAC name is 2-fluoro-5-(1-methylpyrazol-3-yl)-N-(2-phenyl-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-5-(1-methylpyrazol-3-yl)-N-(2-phenyl-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)-4-(trifluoromethyl)benzamide
PubChem CID118411442
Molecular FormulaC26H21F4N5O
Molecular Weight495.48 g/mol
Exact Mass495.17
IUPAC Name2-fluoro-5-(1-methylpyrazol-3-yl)-N-(2-phenyl-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3cc4c(nc3-c3ccccc3)CCNC4)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C26H21F4N5O/c1-35-10-8-22(34-35)17-12-18(20(27)13-19(17)26(28,29)30)25(36)33-23-11-16-14-31-9-7-21(16)32-24(23)15-5-3-2-4-6-15/h2-6,8,10-13,31H,7,9,14H2,1H3,(H,33,36)
InChIKeyYVNMNLJEKCXJSX-UHFFFAOYSA-N
XLogP5.20
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.48
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-(2-phenyl-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-(2-phenyl-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)-4-(trifluoromethyl)benzamide (CID 118411442) is 2-fluoro-5-(1-methylpyrazol-3-yl)-N-(2-phenyl-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-5-(1-methylpyrazol-3-yl)-N-(2-phenyl-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-5-(1-methylpyrazol-3-yl)-N-(2-phenyl-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)-4-(trifluoromethyl)benzamide is Cn1ccc(-c2cc(C(=O)Nc3cc4c(nc3-c3ccccc3)CCNC4)c(F)cc2C(F)(F)F)n1.
What is the InChIKey of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-(2-phenyl-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is YVNMNLJEKCXJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F4N5O/c1-35-10-8-22(34-35)17-12-18(20(27)13-19(17)26(28,29)30)25(36)33-23-11-16-14-31-9-7-21(16)32-24(23)15-5-3-2-4-6-15/h2-6,8,10-13,31H,7,9,14H2,1H3,(H,33,36).
What are the key properties of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-(2-phenyl-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)-4-(trifluoromethyl)benzamide?
2-fluoro-5-(1-methylpyrazol-3-yl)-N-(2-phenyl-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 495.48 g/mol, XLogP of 5.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(1-methylpyrazol-3-yl)-N-(2-phenyl-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118411442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).