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

C22H28F2N4O3 — CID 10113774

IUPAC(3S)-5,5-difluoro-3-(2-methoxypyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
SMILESCOc1ncc([C@@H](CC(=O)O)CC(F)(F)CCCCc2ccc3c(n2)NCCC3)cn1
InChIInChI=1S/C22H28F2N4O3/c1-31-21-26-13-17(14-27-21)16(11-19(29)30)12-22(23,24)9-3-2-6-18-8-7-15-5-4-10-25-20(15)28-18/h7-8,13-14,16H,2-6,9-12H2,1H3,(H,25,28)(H,29,30)/t16-/m0/s1
InChIKeyOXVOLBUPQVLJPD-INIZCTEOSA-N
MW434.49 g/mol
LogP4.24
Rot. Bonds11

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

(3S)-5,5-difluoro-3-(2-methoxypyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (PubChem CID 10113774) has the molecular formula C22H28F2N4O3 and a molecular weight of 434.49 g/mol. Its IUPAC name is (3S)-5,5-difluoro-3-(2-methoxypyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.

Molecular Properties

Compound Name(3S)-5,5-difluoro-3-(2-methoxypyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
PubChem CID10113774
Molecular FormulaC22H28F2N4O3
Molecular Weight434.49 g/mol
Exact Mass434.21
IUPAC Name(3S)-5,5-difluoro-3-(2-methoxypyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
SMILESCOc1ncc([C@@H](CC(=O)O)CC(F)(F)CCCCc2ccc3c(n2)NCCC3)cn1
InChIInChI=1S/C22H28F2N4O3/c1-31-21-26-13-17(14-27-21)16(11-19(29)30)12-22(23,24)9-3-2-6-18-8-7-15-5-4-10-25-20(15)28-18/h7-8,13-14,16H,2-6,9-12H2,1H3,(H,25,28)(H,29,30)/t16-/m0/s1
InChIKeyOXVOLBUPQVLJPD-INIZCTEOSA-N
XLogP4.24
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 54.24
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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Frequently Asked Questions

What is the IUPAC name of (3S)-5,5-difluoro-3-(2-methoxypyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The IUPAC name of (3S)-5,5-difluoro-3-(2-methoxypyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (CID 10113774) is (3S)-5,5-difluoro-3-(2-methoxypyrimidin-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-(2-methoxypyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The canonical SMILES for (3S)-5,5-difluoro-3-(2-methoxypyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is COc1ncc([C@@H](CC(=O)O)CC(F)(F)CCCCc2ccc3c(n2)NCCC3)cn1.
What is the InChIKey of (3S)-5,5-difluoro-3-(2-methoxypyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The InChIKey is OXVOLBUPQVLJPD-INIZCTEOSA-N. The full InChI is InChI=1S/C22H28F2N4O3/c1-31-21-26-13-17(14-27-21)16(11-19(29)30)12-22(23,24)9-3-2-6-18-8-7-15-5-4-10-25-20(15)28-18/h7-8,13-14,16H,2-6,9-12H2,1H3,(H,25,28)(H,29,30)/t16-/m0/s1.
What are the key properties of (3S)-5,5-difluoro-3-(2-methoxypyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
(3S)-5,5-difluoro-3-(2-methoxypyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid has a molecular weight of 434.49 g/mol, XLogP of 4.24, 11 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-(2-methoxypyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is sourced from PubChem (CID 10113774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).