2-[(2,6-difluorobenzoyl)amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid

C27H27F2N3O4 — CID 134394343

IUPAC2-[(2,6-difluorobenzoyl)amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid
SMILESO=C(NC(Cc1ccc(OCCCc2ccc3c(n2)NCCC3)cc1)C(=O)O)c1c(F)cccc1F
InChIInChI=1S/C27H27F2N3O4/c28-21-6-1-7-22(29)24(21)26(33)32-23(27(34)35)16-17-8-12-20(13-9-17)36-15-3-5-19-11-10-18-4-2-14-30-25(18)31-19/h1,6-13,23H,2-5,14-16H2,(H,30,31)(H,32,33)(H,34,35)
InChIKeyMNVGBFDRFYHSKS-UHFFFAOYSA-N
MW495.53 g/mol
LogP4.16
Rot. Bonds10

About 2-[(2,6-difluorobenzoyl)amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid

2-[(2,6-difluorobenzoyl)amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid (PubChem CID 134394343) has the molecular formula C27H27F2N3O4 and a molecular weight of 495.53 g/mol. Its IUPAC name is 2-[(2,6-difluorobenzoyl)amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[(2,6-difluorobenzoyl)amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid
PubChem CID134394343
Molecular FormulaC27H27F2N3O4
Molecular Weight495.53 g/mol
Exact Mass495.20
IUPAC Name2-[(2,6-difluorobenzoyl)amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid
SMILESO=C(NC(Cc1ccc(OCCCc2ccc3c(n2)NCCC3)cc1)C(=O)O)c1c(F)cccc1F
InChIInChI=1S/C27H27F2N3O4/c28-21-6-1-7-22(29)24(21)26(33)32-23(27(34)35)16-17-8-12-20(13-9-17)36-15-3-5-19-11-10-18-4-2-14-30-25(18)31-19/h1,6-13,23H,2-5,14-16H2,(H,30,31)(H,32,33)(H,34,35)
InChIKeyMNVGBFDRFYHSKS-UHFFFAOYSA-N
XLogP4.16
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-difluorobenzoyl)amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid?
The IUPAC name of 2-[(2,6-difluorobenzoyl)amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid (CID 134394343) is 2-[(2,6-difluorobenzoyl)amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-[(2,6-difluorobenzoyl)amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid?
The canonical SMILES for 2-[(2,6-difluorobenzoyl)amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid is O=C(NC(Cc1ccc(OCCCc2ccc3c(n2)NCCC3)cc1)C(=O)O)c1c(F)cccc1F.
What is the InChIKey of 2-[(2,6-difluorobenzoyl)amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid?
The InChIKey is MNVGBFDRFYHSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N3O4/c28-21-6-1-7-22(29)24(21)26(33)32-23(27(34)35)16-17-8-12-20(13-9-17)36-15-3-5-19-11-10-18-4-2-14-30-25(18)31-19/h1,6-13,23H,2-5,14-16H2,(H,30,31)(H,32,33)(H,34,35).
What are the key properties of 2-[(2,6-difluorobenzoyl)amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid?
2-[(2,6-difluorobenzoyl)amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid has a molecular weight of 495.53 g/mol, XLogP of 4.16, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-difluorobenzoyl)amino]-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid is sourced from PubChem (CID 134394343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).