1-[5-[3-[2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid

C28H27F2N5O4 — CID 118138972

IUPAC1-[5-[3-[2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(c2ncc(-c3ccc4nc5c(n4c3)C(c3ccccc3OC(F)F)CC5O)cn2)CC1
InChIInChI=1S/C28H27F2N5O4/c1-28(25(37)38)8-10-34(11-9-28)27-31-13-17(14-32-27)16-6-7-22-33-23-20(36)12-19(24(23)35(22)15-16)18-4-2-3-5-21(18)39-26(29)30/h2-7,13-15,19-20,26,36H,8-12H2,1H3,(H,37,38)
InChIKeyMYNUPHRGEDHHNB-UHFFFAOYSA-N
MW535.55 g/mol
LogP4.65
Rot. Bonds6

About 1-[5-[3-[2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid

1-[5-[3-[2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid (PubChem CID 118138972) has the molecular formula C28H27F2N5O4 and a molecular weight of 535.55 g/mol. Its IUPAC name is 1-[5-[3-[2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[3-[2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid
PubChem CID118138972
Molecular FormulaC28H27F2N5O4
Molecular Weight535.55 g/mol
Exact Mass535.20
IUPAC Name1-[5-[3-[2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(c2ncc(-c3ccc4nc5c(n4c3)C(c3ccccc3OC(F)F)CC5O)cn2)CC1
InChIInChI=1S/C28H27F2N5O4/c1-28(25(37)38)8-10-34(11-9-28)27-31-13-17(14-32-27)16-6-7-22-33-23-20(36)12-19(24(23)35(22)15-16)18-4-2-3-5-21(18)39-26(29)30/h2-7,13-15,19-20,26,36H,8-12H2,1H3,(H,37,38)
InChIKeyMYNUPHRGEDHHNB-UHFFFAOYSA-N
XLogP4.65
TPSA113.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.55
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[5-[3-[2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-[2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[5-[3-[2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid (CID 118138972) is 1-[5-[3-[2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-[3-[2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-[3-[2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid is CC1(C(=O)O)CCN(c2ncc(-c3ccc4nc5c(n4c3)C(c3ccccc3OC(F)F)CC5O)cn2)CC1.
What is the InChIKey of 1-[5-[3-[2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid?
The InChIKey is MYNUPHRGEDHHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N5O4/c1-28(25(37)38)8-10-34(11-9-28)27-31-13-17(14-32-27)16-6-7-22-33-23-20(36)12-19(24(23)35(22)15-16)18-4-2-3-5-21(18)39-26(29)30/h2-7,13-15,19-20,26,36H,8-12H2,1H3,(H,37,38).
What are the key properties of 1-[5-[3-[2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid?
1-[5-[3-[2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid has a molecular weight of 535.55 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-[2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 118138972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).