(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

C23H30F2N4O3 — CID 10275562

IUPAC(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
SMILESCOc1ncc([C@@H](CC(=O)O)CC(F)(F)CCCCc2ccc3c(n2)NCCCC3)cn1
InChIInChI=1S/C23H30F2N4O3/c1-32-22-27-14-18(15-28-22)17(12-20(30)31)13-23(24,25)10-4-2-7-19-9-8-16-6-3-5-11-26-21(16)29-19/h8-9,14-15,17H,2-7,10-13H2,1H3,(H,26,29)(H,30,31)/t17-/m0/s1
InChIKeyBDDSEJWQQIHBIR-KRWDZBQOSA-N
MW448.51 g/mol
LogP4.63
Rot. Bonds11

About (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

(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 (PubChem CID 10275562) has the molecular formula C23H30F2N4O3 and a molecular weight of 448.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10275562
Molecular FormulaC23H30F2N4O3
Molecular Weight448.51 g/mol
Exact Mass448.23
IUPAC Name(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
SMILESCOc1ncc([C@@H](CC(=O)O)CC(F)(F)CCCCc2ccc3c(n2)NCCCC3)cn1
InChIInChI=1S/C23H30F2N4O3/c1-32-22-27-14-18(15-28-22)17(12-20(30)31)13-23(24,25)10-4-2-7-19-9-8-16-6-3-5-11-26-21(16)29-19/h8-9,14-15,17H,2-7,10-13H2,1H3,(H,26,29)(H,30,31)/t17-/m0/s1
InChIKeyBDDSEJWQQIHBIR-KRWDZBQOSA-N
XLogP4.63
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 54.63
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

(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
3-(2-ethoxypyrimidin-5-yl)-5,5-difluoro-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 69370619
(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
5,5-difluoro-3-(5-methylpyrazin-2-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 69369540
(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-(2-propan-2-ylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 11292789
9-(3-cyclopropyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-(2-ethoxypyrimidin-5-yl)-5,5-difluorononanoic acid
CID 69371869
ethane-1,2-diamine;3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 10181888
ethyl (2R)-2-(2-methoxypyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate
CID 69396751
3-(3-methoxyphenyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 20691520
(3R)-5,5-difluoro-9-(3-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-quinolin-3-ylnonanoic acid
CID 69370714
3-(6-methoxypyridazin-3-yl)-5-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 18475429

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ncc([C@@H](CC(=O)O)CC(F)(F)CCCCc2ccc3c(n2)NCCCC3)cn1.
What is the InChIKey of (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?
The InChIKey is BDDSEJWQQIHBIR-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H30F2N4O3/c1-32-22-27-14-18(15-28-22)17(12-20(30)31)13-23(24,25)10-4-2-7-19-9-8-16-6-3-5-11-26-21(16)29-19/h8-9,14-15,17H,2-7,10-13H2,1H3,(H,26,29)(H,30,31)/t17-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 448.51 g/mol, XLogP of 4.63, 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-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)nonanoic acid is sourced from PubChem (CID 10275562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).