(3S)-5,5-difluoro-3-(4-methoxy-2H-pyrimidin-1-yl)-9-(3-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid

C23H32F2N4O3 — CID 159921441

IUPAC(3S)-5,5-difluoro-3-(4-methoxy-2H-pyrimidin-1-yl)-9-(3-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
SMILESCOC1=NCN([C@@H](CC(=O)O)CC(F)(F)CCCCc2nc3c(cc2C)CCCN3)C=C1
InChIInChI=1S/C23H32F2N4O3/c1-16-12-17-6-5-10-26-22(17)28-19(16)7-3-4-9-23(24,25)14-18(13-21(30)31)29-11-8-20(32-2)27-15-29/h8,11-12,18H,3-7,9-10,13-15H2,1-2H3,(H,26,28)(H,30,31)/t18-/m0/s1
InChIKeyNYLHCUAKPXZQQK-SFHVURJKSA-N
MW450.53 g/mol
LogP4.16
Rot. Bonds10

About (3S)-5,5-difluoro-3-(4-methoxy-2H-pyrimidin-1-yl)-9-(3-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid

(3S)-5,5-difluoro-3-(4-methoxy-2H-pyrimidin-1-yl)-9-(3-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (PubChem CID 159921441) has the molecular formula C23H32F2N4O3 and a molecular weight of 450.53 g/mol. Its IUPAC name is (3S)-5,5-difluoro-3-(4-methoxy-2H-pyrimidin-1-yl)-9-(3-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.

Molecular Properties

Compound Name(3S)-5,5-difluoro-3-(4-methoxy-2H-pyrimidin-1-yl)-9-(3-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
PubChem CID159921441
Molecular FormulaC23H32F2N4O3
Molecular Weight450.53 g/mol
Exact Mass450.24
IUPAC Name(3S)-5,5-difluoro-3-(4-methoxy-2H-pyrimidin-1-yl)-9-(3-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
SMILESCOC1=NCN([C@@H](CC(=O)O)CC(F)(F)CCCCc2nc3c(cc2C)CCCN3)C=C1
InChIInChI=1S/C23H32F2N4O3/c1-16-12-17-6-5-10-26-22(17)28-19(16)7-3-4-9-23(24,25)14-18(13-21(30)31)29-11-8-20(32-2)27-15-29/h8,11-12,18H,3-7,9-10,13-15H2,1-2H3,(H,26,28)(H,30,31)/t18-/m0/s1
InChIKeyNYLHCUAKPXZQQK-SFHVURJKSA-N
XLogP4.16
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-5,5-difluoro-9-(3-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-quinolin-3-ylnonanoic acid
CID 69370714
9-(3-cyclopropyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-(2-ethoxypyrimidin-5-yl)-5,5-difluorononanoic acid
CID 69371869
(3S)-5,5-difluoro-3-(2-methoxypyrimidin-5-yl)-9-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)nonanoic acid
CID 10275562
(3S)-5,5-difluoro-3-(2-methylpyrimidin-5-yl)-9-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)nonanoic acid
CID 10203103
5,5-difluoro-3-(5-methylpyrazin-2-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 69369540
(3S)-3-[2-(dimethylamino)pyrimidin-5-yl]-5,5-difluoro-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 69370820
3-(2-ethoxypyrimidin-5-yl)-5,5-difluoro-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 69370619
(3S)-9-(3-tert-butyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid
CID 130178281
(3S)-7,7-difluoro-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 69372069
(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[1-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]imidazol-2-yl]propanoic acid
CID 139433448
(3R)-3-(5-methoxy-3-pyridinyl)-5-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 70091213
(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-3-yl]amino]propanoic acid
CID 134500120

Frequently Asked Questions

What is the IUPAC name of (3S)-5,5-difluoro-3-(4-methoxy-2H-pyrimidin-1-yl)-9-(3-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The IUPAC name of (3S)-5,5-difluoro-3-(4-methoxy-2H-pyrimidin-1-yl)-9-(3-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (CID 159921441) is (3S)-5,5-difluoro-3-(4-methoxy-2H-pyrimidin-1-yl)-9-(3-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.
What is the SMILES notation for (3S)-5,5-difluoro-3-(4-methoxy-2H-pyrimidin-1-yl)-9-(3-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The canonical SMILES for (3S)-5,5-difluoro-3-(4-methoxy-2H-pyrimidin-1-yl)-9-(3-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is COC1=NCN([C@@H](CC(=O)O)CC(F)(F)CCCCc2nc3c(cc2C)CCCN3)C=C1.
What is the InChIKey of (3S)-5,5-difluoro-3-(4-methoxy-2H-pyrimidin-1-yl)-9-(3-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The InChIKey is NYLHCUAKPXZQQK-SFHVURJKSA-N. The full InChI is InChI=1S/C23H32F2N4O3/c1-16-12-17-6-5-10-26-22(17)28-19(16)7-3-4-9-23(24,25)14-18(13-21(30)31)29-11-8-20(32-2)27-15-29/h8,11-12,18H,3-7,9-10,13-15H2,1-2H3,(H,26,28)(H,30,31)/t18-/m0/s1.
What are the key properties of (3S)-5,5-difluoro-3-(4-methoxy-2H-pyrimidin-1-yl)-9-(3-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
(3S)-5,5-difluoro-3-(4-methoxy-2H-pyrimidin-1-yl)-9-(3-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid has a molecular weight of 450.53 g/mol, XLogP of 4.16, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5,5-difluoro-3-(4-methoxy-2H-pyrimidin-1-yl)-9-(3-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is sourced from PubChem (CID 159921441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).