4-[4-(4,16-difluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexane-1-carboxylic acid

C27H28F2N4O2 — CID 118274127

IUPAC4-[4-(4,16-difluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexane-1-carboxylic acid
SMILESCN1Cc2c(C3=CCN(C4CCC(C(=O)O)CC4)CC3)[nH]c3ncc(F)c(c23)-c2cc(F)ccc21
InChIInChI=1S/C27H28F2N4O2/c1-32-14-20-24-23(19-12-17(28)4-7-22(19)32)21(29)13-30-26(24)31-25(20)15-8-10-33(11-9-15)18-5-2-16(3-6-18)27(34)35/h4,7-8,12-13,16,18H,2-3,5-6,9-11,14H2,1H3,(H,30,31)(H,34,35)
InChIKeyOXPDYXUMMYMRRQ-UHFFFAOYSA-N
MW478.54 g/mol
LogP5.19
Rot. Bonds3

About 4-[4-(4,16-difluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexane-1-carboxylic acid

4-[4-(4,16-difluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexane-1-carboxylic acid (PubChem CID 118274127) has the molecular formula C27H28F2N4O2 and a molecular weight of 478.54 g/mol. Its IUPAC name is 4-[4-(4,16-difluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-(4,16-difluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexane-1-carboxylic acid
PubChem CID118274127
Molecular FormulaC27H28F2N4O2
Molecular Weight478.54 g/mol
Exact Mass478.22
IUPAC Name4-[4-(4,16-difluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexane-1-carboxylic acid
SMILESCN1Cc2c(C3=CCN(C4CCC(C(=O)O)CC4)CC3)[nH]c3ncc(F)c(c23)-c2cc(F)ccc21
InChIInChI=1S/C27H28F2N4O2/c1-32-14-20-24-23(19-12-17(28)4-7-22(19)32)21(29)13-30-26(24)31-25(20)15-8-10-33(11-9-15)18-5-2-16(3-6-18)27(34)35/h4,7-8,12-13,16,18H,2-3,5-6,9-11,14H2,1H3,(H,30,31)(H,34,35)
InChIKeyOXPDYXUMMYMRRQ-UHFFFAOYSA-N
XLogP5.19
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.54
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[4-(4,16-difluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4,16-difluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-(4,16-difluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexane-1-carboxylic acid (CID 118274127) is 4-[4-(4,16-difluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-(4,16-difluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-(4,16-difluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexane-1-carboxylic acid is CN1Cc2c(C3=CCN(C4CCC(C(=O)O)CC4)CC3)[nH]c3ncc(F)c(c23)-c2cc(F)ccc21.
What is the InChIKey of 4-[4-(4,16-difluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexane-1-carboxylic acid?
The InChIKey is OXPDYXUMMYMRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N4O2/c1-32-14-20-24-23(19-12-17(28)4-7-22(19)32)21(29)13-30-26(24)31-25(20)15-8-10-33(11-9-15)18-5-2-16(3-6-18)27(34)35/h4,7-8,12-13,16,18H,2-3,5-6,9-11,14H2,1H3,(H,30,31)(H,34,35).
What are the key properties of 4-[4-(4,16-difluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexane-1-carboxylic acid?
4-[4-(4,16-difluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexane-1-carboxylic acid has a molecular weight of 478.54 g/mol, XLogP of 5.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4,16-difluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118274127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).