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

C21H26F2N4O2 — CID 10158094

IUPAC(3S)-5,5-difluoro-3-pyrimidin-5-yl-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
SMILESO=C(O)C[C@@H](CC(F)(F)CCCCc1ccc2c(n1)NCCC2)c1cncnc1
InChIInChI=1S/C21H26F2N4O2/c22-21(23,11-16(10-19(28)29)17-12-24-14-25-13-17)8-2-1-5-18-7-6-15-4-3-9-26-20(15)27-18/h6-7,12-14,16H,1-5,8-11H2,(H,26,27)(H,28,29)/t16-/m0/s1
InChIKeyBBEAIKPYKJVQJF-INIZCTEOSA-N
MW404.46 g/mol
LogP4.23
Rot. Bonds10

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

(3S)-5,5-difluoro-3-pyrimidin-5-yl-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (PubChem CID 10158094) has the molecular formula C21H26F2N4O2 and a molecular weight of 404.46 g/mol. Its IUPAC name is (3S)-5,5-difluoro-3-pyrimidin-5-yl-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.

Molecular Properties

Compound Name(3S)-5,5-difluoro-3-pyrimidin-5-yl-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
PubChem CID10158094
Molecular FormulaC21H26F2N4O2
Molecular Weight404.46 g/mol
Exact Mass404.20
IUPAC Name(3S)-5,5-difluoro-3-pyrimidin-5-yl-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
SMILESO=C(O)C[C@@H](CC(F)(F)CCCCc1ccc2c(n1)NCCC2)c1cncnc1
InChIInChI=1S/C21H26F2N4O2/c22-21(23,11-16(10-19(28)29)17-12-24-14-25-13-17)8-2-1-5-18-7-6-15-4-3-9-26-20(15)27-18/h6-7,12-14,16H,1-5,8-11H2,(H,26,27)(H,28,29)/t16-/m0/s1
InChIKeyBBEAIKPYKJVQJF-INIZCTEOSA-N
XLogP4.23
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 54.23
H-Bond Donors ≤ 52
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 (3S)-5,5-difluoro-3-pyrimidin-5-yl-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The IUPAC name of (3S)-5,5-difluoro-3-pyrimidin-5-yl-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (CID 10158094) is (3S)-5,5-difluoro-3-pyrimidin-5-yl-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.
What is the SMILES notation for (3S)-5,5-difluoro-3-pyrimidin-5-yl-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The canonical SMILES for (3S)-5,5-difluoro-3-pyrimidin-5-yl-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is O=C(O)C[C@@H](CC(F)(F)CCCCc1ccc2c(n1)NCCC2)c1cncnc1.
What is the InChIKey of (3S)-5,5-difluoro-3-pyrimidin-5-yl-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The InChIKey is BBEAIKPYKJVQJF-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26F2N4O2/c22-21(23,11-16(10-19(28)29)17-12-24-14-25-13-17)8-2-1-5-18-7-6-15-4-3-9-26-20(15)27-18/h6-7,12-14,16H,1-5,8-11H2,(H,26,27)(H,28,29)/t16-/m0/s1.
What are the key properties of (3S)-5,5-difluoro-3-pyrimidin-5-yl-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
(3S)-5,5-difluoro-3-pyrimidin-5-yl-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid has a molecular weight of 404.46 g/mol, XLogP of 4.23, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5,5-difluoro-3-pyrimidin-5-yl-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is sourced from PubChem (CID 10158094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).