(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

C23H30F2N4O2 — CID 10203103

IUPAC(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
SMILESCc1ncc([C@@H](CC(=O)O)CC(F)(F)CCCCc2ccc3c(n2)NCCCC3)cn1
InChIInChI=1S/C23H30F2N4O2/c1-16-27-14-19(15-28-16)18(12-21(30)31)13-23(24,25)10-4-2-7-20-9-8-17-6-3-5-11-26-22(17)29-20/h8-9,14-15,18H,2-7,10-13H2,1H3,(H,26,29)(H,30,31)/t18-/m0/s1
InChIKeyQYLSBWNHAGPBCA-SFHVURJKSA-N
MW432.52 g/mol
LogP4.92
Rot. Bonds10

About (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

(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 (PubChem CID 10203103) has the molecular formula C23H30F2N4O2 and a molecular weight of 432.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10203103
Molecular FormulaC23H30F2N4O2
Molecular Weight432.52 g/mol
Exact Mass432.23
IUPAC Name(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
SMILESCc1ncc([C@@H](CC(=O)O)CC(F)(F)CCCCc2ccc3c(n2)NCCCC3)cn1
InChIInChI=1S/C23H30F2N4O2/c1-16-27-14-19(15-28-16)18(12-21(30)31)13-23(24,25)10-4-2-7-20-9-8-17-6-3-5-11-26-22(17)29-20/h8-9,14-15,18H,2-7,10-13H2,1H3,(H,26,29)(H,30,31)/t18-/m0/s1
InChIKeyQYLSBWNHAGPBCA-SFHVURJKSA-N
XLogP4.92
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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)-3-[2-(dimethylamino)pyrimidin-5-yl]-5,5-difluoro-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 69370820
(3S)-7,7-difluoro-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 69372069
3-(2-ethoxypyrimidin-5-yl)-5,5-difluoro-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 69370619
5,5-difluoro-3-(5-methylpyrazin-2-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 69369540
ethane-1,2-diamine;3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 10181888
(3S)-8-hydroxy-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 70159028
(3S)-3-(2-methylpyrimidin-5-yl)-3-[3-[3-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)propyl]pyrazol-1-yl]propanoic acid
CID 139433390
(3S)-3-(2-propan-2-ylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 11292789
(3S)-3-(2-methylpyrimidin-5-yl)-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]propanoic acid
CID 139433419
(3R)-5,5-difluoro-9-(3-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-quinolin-3-ylnonanoic acid
CID 69370714
(3S)-3-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 59886887

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ncc([C@@H](CC(=O)O)CC(F)(F)CCCCc2ccc3c(n2)NCCCC3)cn1.
What is the InChIKey of (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?
The InChIKey is QYLSBWNHAGPBCA-SFHVURJKSA-N. The full InChI is InChI=1S/C23H30F2N4O2/c1-16-27-14-19(15-28-16)18(12-21(30)31)13-23(24,25)10-4-2-7-20-9-8-17-6-3-5-11-26-22(17)29-20/h8-9,14-15,18H,2-7,10-13H2,1H3,(H,26,29)(H,30,31)/t18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 432.52 g/mol, XLogP of 4.92, 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-(2-methylpyrimidin-5-yl)-9-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)nonanoic acid is sourced from PubChem (CID 10203103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).