5,5-difluoro-3-pyrimidin-5-yl-9-(5,6,7,8-tetrahydropyrido[2,3-b]azepin-1-yl)nonanoic acid

C22H28F2N4O2 — CID 91169567

IUPAC5,5-difluoro-3-pyrimidin-5-yl-9-(5,6,7,8-tetrahydropyrido[2,3-b]azepin-1-yl)nonanoic acid
SMILESO=C(O)CC(CC(F)(F)CCCCN1C=CC=C2CCCCN=C21)c1cncnc1
InChIInChI=1S/C22H28F2N4O2/c23-22(24,13-18(12-20(29)30)19-14-25-16-26-15-19)8-2-4-10-28-11-5-7-17-6-1-3-9-27-21(17)28/h5,7,11,14-16,18H,1-4,6,8-10,12-13H2,(H,29,30)
InChIKeyGWDVASRTQUENKJ-UHFFFAOYSA-N
MW418.49 g/mol
LogP4.57
Rot. Bonds10

About 5,5-difluoro-3-pyrimidin-5-yl-9-(5,6,7,8-tetrahydropyrido[2,3-b]azepin-1-yl)nonanoic acid

5,5-difluoro-3-pyrimidin-5-yl-9-(5,6,7,8-tetrahydropyrido[2,3-b]azepin-1-yl)nonanoic acid (PubChem CID 91169567) has the molecular formula C22H28F2N4O2 and a molecular weight of 418.49 g/mol. Its IUPAC name is 5,5-difluoro-3-pyrimidin-5-yl-9-(5,6,7,8-tetrahydropyrido[2,3-b]azepin-1-yl)nonanoic acid.

Molecular Properties

Compound Name5,5-difluoro-3-pyrimidin-5-yl-9-(5,6,7,8-tetrahydropyrido[2,3-b]azepin-1-yl)nonanoic acid
PubChem CID91169567
Molecular FormulaC22H28F2N4O2
Molecular Weight418.49 g/mol
Exact Mass418.22
IUPAC Name5,5-difluoro-3-pyrimidin-5-yl-9-(5,6,7,8-tetrahydropyrido[2,3-b]azepin-1-yl)nonanoic acid
SMILESO=C(O)CC(CC(F)(F)CCCCN1C=CC=C2CCCCN=C21)c1cncnc1
InChIInChI=1S/C22H28F2N4O2/c23-22(24,13-18(12-20(29)30)19-14-25-16-26-15-19)8-2-4-10-28-11-5-7-17-6-1-3-9-27-21(17)28/h5,7,11,14-16,18H,1-4,6,8-10,12-13H2,(H,29,30)
InChIKeyGWDVASRTQUENKJ-UHFFFAOYSA-N
XLogP4.57
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5,5-Difluoro-3-(2-methylpyrimidin-5-yl)nonanoic acid
CID 91149685
(Z,3S)-10-methylidene-12-(6-methyl-1,2,3,4-tetrahydropyridin-5-yl)-5-oxo-3-[2-(trifluoromethyl)pyrimidin-5-yl]dodec-11-enoic acid
CID 145142564
(Z)-10-methylidene-12-(6-methyl-1,2,3,4-tetrahydropyridin-5-yl)-5-oxo-3-[2-(trifluoromethyl)pyrimidin-5-yl]dodec-11-enoic acid
CID 145142572
(3S)-3-(2-methylpyrimidin-5-yl)-4-(trifluoromethyl)hexanoic acid
CID 165405351
2-[1-[5-[(3E)-4-fluorohexa-1,3,5-trien-2-yl]pyrimidin-2-yl]piperidin-4-yl]acetic acid
CID 144415172
3-(2-Methyl-pyrimidin-5-yl)-10-(1,4,5,6-tetrahydro-pyrimidin-2-ylamino)-decanoic acid
CID 9947046
9-(1-hydroxy-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid
CID 59886878
(3S)-9-(1-hydroxy-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid
CID 59886881
3-(2-Methylpyrimidin-5-yl)decanedioic acid
CID 91556286
1-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-6-(1,2,3,6-tetrahydropyridin-4-ylmethyl)cyclohexa-2,4-diene-1-carboxylic acid;dihydrochloride
CID 139788306
ethane;3-pyrimidin-5-yl-9-(2,3,4,5-tetrahydro-1H-pyrido[2,3-b]azepin-8-yl)nonanoic acid
CID 142277668
3-Pyrimidin-5-ylnonanoic acid
CID 151003204

Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-3-pyrimidin-5-yl-9-(5,6,7,8-tetrahydropyrido[2,3-b]azepin-1-yl)nonanoic acid?
The IUPAC name of 5,5-difluoro-3-pyrimidin-5-yl-9-(5,6,7,8-tetrahydropyrido[2,3-b]azepin-1-yl)nonanoic acid (CID 91169567) is 5,5-difluoro-3-pyrimidin-5-yl-9-(5,6,7,8-tetrahydropyrido[2,3-b]azepin-1-yl)nonanoic acid.
What is the SMILES notation for 5,5-difluoro-3-pyrimidin-5-yl-9-(5,6,7,8-tetrahydropyrido[2,3-b]azepin-1-yl)nonanoic acid?
The canonical SMILES for 5,5-difluoro-3-pyrimidin-5-yl-9-(5,6,7,8-tetrahydropyrido[2,3-b]azepin-1-yl)nonanoic acid is O=C(O)CC(CC(F)(F)CCCCN1C=CC=C2CCCCN=C21)c1cncnc1.
What is the InChIKey of 5,5-difluoro-3-pyrimidin-5-yl-9-(5,6,7,8-tetrahydropyrido[2,3-b]azepin-1-yl)nonanoic acid?
The InChIKey is GWDVASRTQUENKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N4O2/c23-22(24,13-18(12-20(29)30)19-14-25-16-26-15-19)8-2-4-10-28-11-5-7-17-6-1-3-9-27-21(17)28/h5,7,11,14-16,18H,1-4,6,8-10,12-13H2,(H,29,30).
What are the key properties of 5,5-difluoro-3-pyrimidin-5-yl-9-(5,6,7,8-tetrahydropyrido[2,3-b]azepin-1-yl)nonanoic acid?
5,5-difluoro-3-pyrimidin-5-yl-9-(5,6,7,8-tetrahydropyrido[2,3-b]azepin-1-yl)nonanoic acid has a molecular weight of 418.49 g/mol, XLogP of 4.57, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-3-pyrimidin-5-yl-9-(5,6,7,8-tetrahydropyrido[2,3-b]azepin-1-yl)nonanoic acid is sourced from PubChem (CID 91169567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).