2-[4-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexyl]acetic acid

C28H31FN4O2 — CID 118274188

IUPAC2-[4-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexyl]acetic acid
SMILESCN1C=C2C(=C(C3=CCN(C4CCC(CC(=O)O)CC4)CC3)C1)NN=C1C=Cc3cc(F)cc2c31
InChIInChI=1S/C28H31FN4O2/c1-32-15-23(18-8-10-33(11-9-18)21-5-2-17(3-6-21)12-26(34)35)28-24(16-32)22-14-20(29)13-19-4-7-25(27(19)22)30-31-28/h4,7-8,13-14,16-17,21,31H,2-3,5-6,9-12,15H2,1H3,(H,34,35)
InChIKeyWRPHYKJYDWAMEB-UHFFFAOYSA-N
MW474.58 g/mol
LogP4.37
Rot. Bonds4

About 2-[4-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexyl]acetic acid

2-[4-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexyl]acetic acid (PubChem CID 118274188) has the molecular formula C28H31FN4O2 and a molecular weight of 474.58 g/mol. Its IUPAC name is 2-[4-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexyl]acetic acid
PubChem CID118274188
Molecular FormulaC28H31FN4O2
Molecular Weight474.58 g/mol
Exact Mass474.24
IUPAC Name2-[4-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexyl]acetic acid
SMILESCN1C=C2C(=C(C3=CCN(C4CCC(CC(=O)O)CC4)CC3)C1)NN=C1C=Cc3cc(F)cc2c31
InChIInChI=1S/C28H31FN4O2/c1-32-15-23(18-8-10-33(11-9-18)21-5-2-17(3-6-21)12-26(34)35)28-24(16-32)22-14-20(29)13-19-4-7-25(27(19)22)30-31-28/h4,7-8,13-14,16-17,21,31H,2-3,5-6,9-12,15H2,1H3,(H,34,35)
InChIKeyWRPHYKJYDWAMEB-UHFFFAOYSA-N
XLogP4.37
TPSA68.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexyl]acetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexyl]acetic acid (CID 118274188) is 2-[4-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexyl]acetic acid is CN1C=C2C(=C(C3=CCN(C4CCC(CC(=O)O)CC4)CC3)C1)NN=C1C=Cc3cc(F)cc2c31.
What is the InChIKey of 2-[4-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexyl]acetic acid?
The InChIKey is WRPHYKJYDWAMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O2/c1-32-15-23(18-8-10-33(11-9-18)21-5-2-17(3-6-21)12-26(34)35)28-24(16-32)22-14-20(29)13-19-4-7-25(27(19)22)30-31-28/h4,7-8,13-14,16-17,21,31H,2-3,5-6,9-12,15H2,1H3,(H,34,35).
What are the key properties of 2-[4-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexyl]acetic acid?
2-[4-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexyl]acetic acid has a molecular weight of 474.58 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexyl]acetic acid is sourced from PubChem (CID 118274188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).