(3S)-5,5-difluoro-3-pyrimidin-5-yl-9-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)nonanoic acid

C22H28F2N4O2 — CID 10112735

IUPAC(3S)-5,5-difluoro-3-pyrimidin-5-yl-9-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)nonanoic acid
SMILESO=C(O)C[C@@H](CC(F)(F)CCCCc1ccc2c(n1)NCCCC2)c1cncnc1
InChIInChI=1S/C22H28F2N4O2/c23-22(24,12-17(11-20(29)30)18-13-25-15-26-14-18)9-3-1-6-19-8-7-16-5-2-4-10-27-21(16)28-19/h7-8,13-15,17H,1-6,9-12H2,(H,27,28)(H,29,30)/t17-/m0/s1
InChIKeyIEZBEAMRLIVXGE-KRWDZBQOSA-N
MW418.49 g/mol
LogP4.62
Rot. Bonds10

About (3S)-5,5-difluoro-3-pyrimidin-5-yl-9-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)nonanoic acid

(3S)-5,5-difluoro-3-pyrimidin-5-yl-9-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)nonanoic acid (PubChem CID 10112735) has the molecular formula C22H28F2N4O2 and a molecular weight of 418.49 g/mol. Its IUPAC name is (3S)-5,5-difluoro-3-pyrimidin-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-pyrimidin-5-yl-9-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)nonanoic acid
PubChem CID10112735
Molecular FormulaC22H28F2N4O2
Molecular Weight418.49 g/mol
Exact Mass418.22
IUPAC Name(3S)-5,5-difluoro-3-pyrimidin-5-yl-9-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)nonanoic acid
SMILESO=C(O)C[C@@H](CC(F)(F)CCCCc1ccc2c(n1)NCCCC2)c1cncnc1
InChIInChI=1S/C22H28F2N4O2/c23-22(24,12-17(11-20(29)30)18-13-25-15-26-14-18)9-3-1-6-19-8-7-16-5-2-4-10-27-21(16)28-19/h7-8,13-15,17H,1-6,9-12H2,(H,27,28)(H,29,30)/t17-/m0/s1
InChIKeyIEZBEAMRLIVXGE-KRWDZBQOSA-N
XLogP4.62
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.62
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-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)nonanoic acid?
The IUPAC name of (3S)-5,5-difluoro-3-pyrimidin-5-yl-9-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)nonanoic acid (CID 10112735) is (3S)-5,5-difluoro-3-pyrimidin-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-pyrimidin-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-pyrimidin-5-yl-9-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)nonanoic acid is O=C(O)C[C@@H](CC(F)(F)CCCCc1ccc2c(n1)NCCCC2)c1cncnc1.
What is the InChIKey of (3S)-5,5-difluoro-3-pyrimidin-5-yl-9-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)nonanoic acid?
The InChIKey is IEZBEAMRLIVXGE-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H28F2N4O2/c23-22(24,12-17(11-20(29)30)18-13-25-15-26-14-18)9-3-1-6-19-8-7-16-5-2-4-10-27-21(16)28-19/h7-8,13-15,17H,1-6,9-12H2,(H,27,28)(H,29,30)/t17-/m0/s1.
What are the key properties of (3S)-5,5-difluoro-3-pyrimidin-5-yl-9-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)nonanoic acid?
(3S)-5,5-difluoro-3-pyrimidin-5-yl-9-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)nonanoic acid has a molecular weight of 418.49 g/mol, XLogP of 4.62, 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-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)nonanoic acid is sourced from PubChem (CID 10112735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).