2-[3-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]acetic acid

C28H24F3N5O3 — CID 118393871

IUPAC2-[3-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]acetic acid
SMILESCn1ccc(-c2cc(C(=O)Nc3cc4c(nc3-c3ccccc3)CCN(CC(=O)O)C4)ccc2C(F)(F)F)n1
InChIInChI=1S/C28H24F3N5O3/c1-35-11-9-23(34-35)20-13-18(7-8-21(20)28(29,30)31)27(39)33-24-14-19-15-36(16-25(37)38)12-10-22(19)32-26(24)17-5-3-2-4-6-17/h2-9,11,13-14H,10,12,15-16H2,1H3,(H,33,39)(H,37,38)
InChIKeyPSZAYWQTGPVGTP-UHFFFAOYSA-N
MW535.53 g/mol
LogP4.86
Rot. Bonds6

About 2-[3-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]acetic acid

2-[3-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]acetic acid (PubChem CID 118393871) has the molecular formula C28H24F3N5O3 and a molecular weight of 535.53 g/mol. Its IUPAC name is 2-[3-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]acetic acid
PubChem CID118393871
Molecular FormulaC28H24F3N5O3
Molecular Weight535.53 g/mol
Exact Mass535.18
IUPAC Name2-[3-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]acetic acid
SMILESCn1ccc(-c2cc(C(=O)Nc3cc4c(nc3-c3ccccc3)CCN(CC(=O)O)C4)ccc2C(F)(F)F)n1
InChIInChI=1S/C28H24F3N5O3/c1-35-11-9-23(34-35)20-13-18(7-8-21(20)28(29,30)31)27(39)33-24-14-19-15-36(16-25(37)38)12-10-22(19)32-26(24)17-5-3-2-4-6-17/h2-9,11,13-14H,10,12,15-16H2,1H3,(H,33,39)(H,37,38)
InChIKeyPSZAYWQTGPVGTP-UHFFFAOYSA-N
XLogP4.86
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.53
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]acetic acid?
The IUPAC name of 2-[3-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]acetic acid (CID 118393871) is 2-[3-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]acetic acid.
What is the SMILES notation for 2-[3-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]acetic acid?
The canonical SMILES for 2-[3-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]acetic acid is Cn1ccc(-c2cc(C(=O)Nc3cc4c(nc3-c3ccccc3)CCN(CC(=O)O)C4)ccc2C(F)(F)F)n1.
What is the InChIKey of 2-[3-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]acetic acid?
The InChIKey is PSZAYWQTGPVGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N5O3/c1-35-11-9-23(34-35)20-13-18(7-8-21(20)28(29,30)31)27(39)33-24-14-19-15-36(16-25(37)38)12-10-22(19)32-26(24)17-5-3-2-4-6-17/h2-9,11,13-14H,10,12,15-16H2,1H3,(H,33,39)(H,37,38).
What are the key properties of 2-[3-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]acetic acid?
2-[3-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]acetic acid has a molecular weight of 535.53 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]acetic acid is sourced from PubChem (CID 118393871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).