(3S)-3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid

C23H27F2N5O4 — CID 76899969

IUPAC(3S)-3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid
SMILESO=C(O)C[C@@H](c1ccc(OC(F)F)nc1)N1CCN(CCCc2ccc3c(n2)NCCC3)C1=O
InChIInChI=1S/C23H27F2N5O4/c24-22(25)34-19-8-6-16(14-27-19)18(13-20(31)32)30-12-11-29(23(30)33)10-2-4-17-7-5-15-3-1-9-26-21(15)28-17/h5-8,14,18,22H,1-4,9-13H2,(H,26,28)(H,31,32)/t18-/m0/s1
InChIKeyIGUVQCZYMKVWFL-SFHVURJKSA-N
MW475.50 g/mol
LogP3.32
Rot. Bonds10

About (3S)-3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid

(3S)-3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid (PubChem CID 76899969) has the molecular formula C23H27F2N5O4 and a molecular weight of 475.50 g/mol. Its IUPAC name is (3S)-3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid
PubChem CID76899969
Molecular FormulaC23H27F2N5O4
Molecular Weight475.50 g/mol
Exact Mass475.20
IUPAC Name(3S)-3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid
SMILESO=C(O)C[C@@H](c1ccc(OC(F)F)nc1)N1CCN(CCCc2ccc3c(n2)NCCC3)C1=O
InChIInChI=1S/C23H27F2N5O4/c24-22(25)34-19-8-6-16(14-27-19)18(13-20(31)32)30-12-11-29(23(30)33)10-2-4-17-7-5-15-3-1-9-26-21(15)28-17/h5-8,14,18,22H,1-4,9-13H2,(H,26,28)(H,31,32)/t18-/m0/s1
InChIKeyIGUVQCZYMKVWFL-SFHVURJKSA-N
XLogP3.32
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid?
The IUPAC name of (3S)-3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid (CID 76899969) is (3S)-3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid.
What is the SMILES notation for (3S)-3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid?
The canonical SMILES for (3S)-3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid is O=C(O)C[C@@H](c1ccc(OC(F)F)nc1)N1CCN(CCCc2ccc3c(n2)NCCC3)C1=O.
What is the InChIKey of (3S)-3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid?
The InChIKey is IGUVQCZYMKVWFL-SFHVURJKSA-N. The full InChI is InChI=1S/C23H27F2N5O4/c24-22(25)34-19-8-6-16(14-27-19)18(13-20(31)32)30-12-11-29(23(30)33)10-2-4-17-7-5-15-3-1-9-26-21(15)28-17/h5-8,14,18,22H,1-4,9-13H2,(H,26,28)(H,31,32)/t18-/m0/s1.
What are the key properties of (3S)-3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid?
(3S)-3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid has a molecular weight of 475.50 g/mol, XLogP of 3.32, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid is sourced from PubChem (CID 76899969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).