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

C25H32F2N4O2 — CID 10115362

IUPAC(3S)-9-(3-cyclopropyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-5,5-difluoro-3-(2-methylpyrimidin-5-yl)nonanoic acid
SMILESCc1ncc(C(CC(=O)O)CC(F)(F)CCCCc2nc3c(cc2C2CC2)CCCN3)cn1
InChIInChI=1S/C25H32F2N4O2/c1-16-29-14-20(15-30-16)19(12-23(32)33)13-25(26,27)9-3-2-6-22-21(17-7-8-17)11-18-5-4-10-28-24(18)31-22/h11,14-15,17,19H,2-10,12-13H2,1H3,(H,28,31)(H,32,33)
InChIKeyXTFVDCOTCWMAGB-UHFFFAOYSA-N
MW458.55 g/mol
LogP5.41
Rot. Bonds11

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

(3S)-9-(3-cyclopropyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-5,5-difluoro-3-(2-methylpyrimidin-5-yl)nonanoic acid (PubChem CID 10115362) has the molecular formula C25H32F2N4O2 and a molecular weight of 458.55 g/mol. Its IUPAC name is (3S)-9-(3-cyclopropyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-5,5-difluoro-3-(2-methylpyrimidin-5-yl)nonanoic acid.

Molecular Properties

Compound Name(3S)-9-(3-cyclopropyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-5,5-difluoro-3-(2-methylpyrimidin-5-yl)nonanoic acid
PubChem CID10115362
Molecular FormulaC25H32F2N4O2
Molecular Weight458.55 g/mol
Exact Mass458.25
IUPAC Name(3S)-9-(3-cyclopropyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-5,5-difluoro-3-(2-methylpyrimidin-5-yl)nonanoic acid
SMILESCc1ncc(C(CC(=O)O)CC(F)(F)CCCCc2nc3c(cc2C2CC2)CCCN3)cn1
InChIInChI=1S/C25H32F2N4O2/c1-16-29-14-20(15-30-16)19(12-23(32)33)13-25(26,27)9-3-2-6-22-21(17-7-8-17)11-18-5-4-10-28-24(18)31-22/h11,14-15,17,19H,2-10,12-13H2,1H3,(H,28,31)(H,32,33)
InChIKeyXTFVDCOTCWMAGB-UHFFFAOYSA-N
XLogP5.41
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.55
LogP ≤ 55.41
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)-9-(3-cyclopropyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-5,5-difluoro-3-(2-methylpyrimidin-5-yl)nonanoic acid?
The IUPAC name of (3S)-9-(3-cyclopropyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-5,5-difluoro-3-(2-methylpyrimidin-5-yl)nonanoic acid (CID 10115362) is (3S)-9-(3-cyclopropyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-5,5-difluoro-3-(2-methylpyrimidin-5-yl)nonanoic acid.
What is the SMILES notation for (3S)-9-(3-cyclopropyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-5,5-difluoro-3-(2-methylpyrimidin-5-yl)nonanoic acid?
The canonical SMILES for (3S)-9-(3-cyclopropyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-5,5-difluoro-3-(2-methylpyrimidin-5-yl)nonanoic acid is Cc1ncc(C(CC(=O)O)CC(F)(F)CCCCc2nc3c(cc2C2CC2)CCCN3)cn1.
What is the InChIKey of (3S)-9-(3-cyclopropyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-5,5-difluoro-3-(2-methylpyrimidin-5-yl)nonanoic acid?
The InChIKey is XTFVDCOTCWMAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N4O2/c1-16-29-14-20(15-30-16)19(12-23(32)33)13-25(26,27)9-3-2-6-22-21(17-7-8-17)11-18-5-4-10-28-24(18)31-22/h11,14-15,17,19H,2-10,12-13H2,1H3,(H,28,31)(H,32,33).
What are the key properties of (3S)-9-(3-cyclopropyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-5,5-difluoro-3-(2-methylpyrimidin-5-yl)nonanoic acid?
(3S)-9-(3-cyclopropyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-5,5-difluoro-3-(2-methylpyrimidin-5-yl)nonanoic acid has a molecular weight of 458.55 g/mol, XLogP of 5.41, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-9-(3-cyclopropyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-5,5-difluoro-3-(2-methylpyrimidin-5-yl)nonanoic acid is sourced from PubChem (CID 10115362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).