3-[4-(5-chloro-7-cycloheptyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3,5-difluorophenoxy]propyl-methylcarbamic acid

C23H26ClF2N5O3 — CID 87677622

IUPAC3-[4-(5-chloro-7-cycloheptyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3,5-difluorophenoxy]propyl-methylcarbamic acid
SMILESCN(CCCOc1cc(F)c(-c2c(Cl)nc3ncnn3c2C2CCCCCC2)c(F)c1)C(=O)O
InChIInChI=1S/C23H26ClF2N5O3/c1-30(23(32)33)9-6-10-34-15-11-16(25)18(17(26)12-15)19-20(14-7-4-2-3-5-8-14)31-22(27-13-28-31)29-21(19)24/h11-14H,2-10H2,1H3,(H,32,33)
InChIKeyBIXYZPNOPOYJIE-UHFFFAOYSA-N
MW493.94 g/mol
LogP5.54
Rot. Bonds7

About 3-[4-(5-chloro-7-cycloheptyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3,5-difluorophenoxy]propyl-methylcarbamic acid

3-[4-(5-chloro-7-cycloheptyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3,5-difluorophenoxy]propyl-methylcarbamic acid (PubChem CID 87677622) has the molecular formula C23H26ClF2N5O3 and a molecular weight of 493.94 g/mol. Its IUPAC name is 3-[4-(5-chloro-7-cycloheptyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3,5-difluorophenoxy]propyl-methylcarbamic acid.

Molecular Properties

Compound Name3-[4-(5-chloro-7-cycloheptyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3,5-difluorophenoxy]propyl-methylcarbamic acid
PubChem CID87677622
Molecular FormulaC23H26ClF2N5O3
Molecular Weight493.94 g/mol
Exact Mass493.17
IUPAC Name3-[4-(5-chloro-7-cycloheptyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3,5-difluorophenoxy]propyl-methylcarbamic acid
SMILESCN(CCCOc1cc(F)c(-c2c(Cl)nc3ncnn3c2C2CCCCCC2)c(F)c1)C(=O)O
InChIInChI=1S/C23H26ClF2N5O3/c1-30(23(32)33)9-6-10-34-15-11-16(25)18(17(26)12-15)19-20(14-7-4-2-3-5-8-14)31-22(27-13-28-31)29-21(19)24/h11-14H,2-10H2,1H3,(H,32,33)
InChIKeyBIXYZPNOPOYJIE-UHFFFAOYSA-N
XLogP5.54
TPSA92.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.94
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-chloro-7-cycloheptyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3,5-difluorophenoxy]propyl-methylcarbamic acid?
The IUPAC name of 3-[4-(5-chloro-7-cycloheptyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3,5-difluorophenoxy]propyl-methylcarbamic acid (CID 87677622) is 3-[4-(5-chloro-7-cycloheptyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3,5-difluorophenoxy]propyl-methylcarbamic acid.
What is the SMILES notation for 3-[4-(5-chloro-7-cycloheptyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3,5-difluorophenoxy]propyl-methylcarbamic acid?
The canonical SMILES for 3-[4-(5-chloro-7-cycloheptyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3,5-difluorophenoxy]propyl-methylcarbamic acid is CN(CCCOc1cc(F)c(-c2c(Cl)nc3ncnn3c2C2CCCCCC2)c(F)c1)C(=O)O.
What is the InChIKey of 3-[4-(5-chloro-7-cycloheptyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3,5-difluorophenoxy]propyl-methylcarbamic acid?
The InChIKey is BIXYZPNOPOYJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF2N5O3/c1-30(23(32)33)9-6-10-34-15-11-16(25)18(17(26)12-15)19-20(14-7-4-2-3-5-8-14)31-22(27-13-28-31)29-21(19)24/h11-14H,2-10H2,1H3,(H,32,33).
What are the key properties of 3-[4-(5-chloro-7-cycloheptyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3,5-difluorophenoxy]propyl-methylcarbamic acid?
3-[4-(5-chloro-7-cycloheptyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3,5-difluorophenoxy]propyl-methylcarbamic acid has a molecular weight of 493.94 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-chloro-7-cycloheptyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3,5-difluorophenoxy]propyl-methylcarbamic acid is sourced from PubChem (CID 87677622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).