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

C28H30F2N4O2 — CID 118274079

IUPAC2-[4-[4-(15,16-difluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,6,9,11,13,15-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)c(F)c2c31
InChIInChI=1S/C28H30F2N4O2/c1-33-14-20(17-8-10-34(11-9-17)19-5-2-16(3-6-19)12-24(35)36)28-21(15-33)26-25-18(13-22(29)27(26)30)4-7-23(25)31-32-28/h4,7-8,13,15-16,19,32H,2-3,5-6,9-12,14H2,1H3,(H,35,36)
InChIKeyPKXOJKULQWZBSM-UHFFFAOYSA-N
MW492.57 g/mol
LogP4.50
Rot. Bonds4

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

2-[4-[4-(15,16-difluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,6,9,11,13,15-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexyl]acetic acid (PubChem CID 118274079) has the molecular formula C28H30F2N4O2 and a molecular weight of 492.57 g/mol. Its IUPAC name is 2-[4-[4-(15,16-difluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,6,9,11,13,15-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(15,16-difluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,6,9,11,13,15-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexyl]acetic acid
PubChem CID118274079
Molecular FormulaC28H30F2N4O2
Molecular Weight492.57 g/mol
Exact Mass492.23
IUPAC Name2-[4-[4-(15,16-difluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,6,9,11,13,15-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)c(F)c2c31
InChIInChI=1S/C28H30F2N4O2/c1-33-14-20(17-8-10-34(11-9-17)19-5-2-16(3-6-19)12-24(35)36)28-21(15-33)26-25-18(13-22(29)27(26)30)4-7-23(25)31-32-28/h4,7-8,13,15-16,19,32H,2-3,5-6,9-12,14H2,1H3,(H,35,36)
InChIKeyPKXOJKULQWZBSM-UHFFFAOYSA-N
XLogP4.50
TPSA68.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(15,16-difluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,6,9,11,13,15-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-(15,16-difluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,6,9,11,13,15-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexyl]acetic acid (CID 118274079) is 2-[4-[4-(15,16-difluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,6,9,11,13,15-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-(15,16-difluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,6,9,11,13,15-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-(15,16-difluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,6,9,11,13,15-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)c(F)c2c31.
What is the InChIKey of 2-[4-[4-(15,16-difluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,6,9,11,13,15-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexyl]acetic acid?
The InChIKey is PKXOJKULQWZBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N4O2/c1-33-14-20(17-8-10-34(11-9-17)19-5-2-16(3-6-19)12-24(35)36)28-21(15-33)26-25-18(13-22(29)27(26)30)4-7-23(25)31-32-28/h4,7-8,13,15-16,19,32H,2-3,5-6,9-12,14H2,1H3,(H,35,36).
What are the key properties of 2-[4-[4-(15,16-difluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,6,9,11,13,15-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexyl]acetic acid?
2-[4-[4-(15,16-difluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,6,9,11,13,15-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexyl]acetic acid has a molecular weight of 492.57 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(15,16-difluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,6,9,11,13,15-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexyl]acetic acid is sourced from PubChem (CID 118274079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).