(2R)-2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]butanoic acid

C28H24FN3O4 — CID 70316680

IUPAC(2R)-2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]butanoic acid
SMILESCC[C@@H](C(=O)O)c1ccc(-c2cccc(-n3cc(C(=O)NC4CC4)c(=O)c4cccnc43)c2)cc1F
InChIInChI=1S/C28H24FN3O4/c1-2-20(28(35)36)21-11-8-17(14-24(21)29)16-5-3-6-19(13-16)32-15-23(27(34)31-18-9-10-18)25(33)22-7-4-12-30-26(22)32/h3-8,11-15,18,20H,2,9-10H2,1H3,(H,31,34)(H,35,36)/t20-/m1/s1
InChIKeyPLVVFTLVCUNMFZ-HXUWFJFHSA-N
MW485.52 g/mol
LogP4.66
Rot. Bonds7

About (2R)-2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]butanoic acid

(2R)-2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]butanoic acid (PubChem CID 70316680) has the molecular formula C28H24FN3O4 and a molecular weight of 485.52 g/mol. Its IUPAC name is (2R)-2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]butanoic acid
PubChem CID70316680
Molecular FormulaC28H24FN3O4
Molecular Weight485.52 g/mol
Exact Mass485.18
IUPAC Name(2R)-2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]butanoic acid
SMILESCC[C@@H](C(=O)O)c1ccc(-c2cccc(-n3cc(C(=O)NC4CC4)c(=O)c4cccnc43)c2)cc1F
InChIInChI=1S/C28H24FN3O4/c1-2-20(28(35)36)21-11-8-17(14-24(21)29)16-5-3-6-19(13-16)32-15-23(27(34)31-18-9-10-18)25(33)22-7-4-12-30-26(22)32/h3-8,11-15,18,20H,2,9-10H2,1H3,(H,31,34)(H,35,36)/t20-/m1/s1
InChIKeyPLVVFTLVCUNMFZ-HXUWFJFHSA-N
XLogP4.66
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]butanoic acid?
The IUPAC name of (2R)-2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]butanoic acid (CID 70316680) is (2R)-2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]butanoic acid.
What is the SMILES notation for (2R)-2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]butanoic acid?
The canonical SMILES for (2R)-2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]butanoic acid is CC[C@@H](C(=O)O)c1ccc(-c2cccc(-n3cc(C(=O)NC4CC4)c(=O)c4cccnc43)c2)cc1F.
What is the InChIKey of (2R)-2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]butanoic acid?
The InChIKey is PLVVFTLVCUNMFZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H24FN3O4/c1-2-20(28(35)36)21-11-8-17(14-24(21)29)16-5-3-6-19(13-16)32-15-23(27(34)31-18-9-10-18)25(33)22-7-4-12-30-26(22)32/h3-8,11-15,18,20H,2,9-10H2,1H3,(H,31,34)(H,35,36)/t20-/m1/s1.
What are the key properties of (2R)-2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]butanoic acid?
(2R)-2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]butanoic acid has a molecular weight of 485.52 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]butanoic acid is sourced from PubChem (CID 70316680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).