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

C21H23ClF2N4O2 — CID 11476094

IUPAC3-[4-(5-chloro-7-cycloheptyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3,5-difluorophenoxy]propan-1-ol
SMILESOCCCOc1cc(F)c(-c2c(Cl)nc3ncnn3c2C2CCCCCC2)c(F)c1
InChIInChI=1S/C21H23ClF2N4O2/c22-20-18(17-15(23)10-14(11-16(17)24)30-9-5-8-29)19(13-6-3-1-2-4-7-13)28-21(27-20)25-12-26-28/h10-13,29H,1-9H2
InChIKeySILNEJLZHQBBBR-UHFFFAOYSA-N
MW436.89 g/mol
LogP4.92
Rot. Bonds6

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

3-[4-(5-chloro-7-cycloheptyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3,5-difluorophenoxy]propan-1-ol (PubChem CID 11476094) has the molecular formula C21H23ClF2N4O2 and a molecular weight of 436.89 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]propan-1-ol.

Molecular Properties

Compound Name3-[4-(5-chloro-7-cycloheptyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3,5-difluorophenoxy]propan-1-ol
PubChem CID11476094
Molecular FormulaC21H23ClF2N4O2
Molecular Weight436.89 g/mol
Exact Mass436.15
IUPAC Name3-[4-(5-chloro-7-cycloheptyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3,5-difluorophenoxy]propan-1-ol
SMILESOCCCOc1cc(F)c(-c2c(Cl)nc3ncnn3c2C2CCCCCC2)c(F)c1
InChIInChI=1S/C21H23ClF2N4O2/c22-20-18(17-15(23)10-14(11-16(17)24)30-9-5-8-29)19(13-6-3-1-2-4-7-13)28-21(27-20)25-12-26-28/h10-13,29H,1-9H2
InChIKeySILNEJLZHQBBBR-UHFFFAOYSA-N
XLogP4.92
TPSA72.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.89
LogP ≤ 54.92
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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Related Compounds

Cevipabulin
CID 11488110
6-[4-(3-aminopropoxy)-2,6-difluorophenyl]-5-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 11224740
4-[4-[5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]butan-1-ol
CID 11259853
3-[4-[5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]propan-1-ol
CID 11374384
2-[4-[5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]ethanol
CID 11476118
5-chloro-6-[2,6-difluoro-4-[3-(2,2,2-trifluoroethylamino)propoxy]phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 118292152
5-chloro-6-[4-(3-ethoxypropoxy)-2,6-difluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 16103021
5-[4-[5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]pentan-1-ol
CID 16103028
6-(4-butoxy-2,6-difluorophenyl)-5-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 16103027
5-chloro-6-[2,6-difluoro-4-(3-fluoropropoxy)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 90086212
5-chloro-N-(cyclobutylmethyl)-6-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 172443920
5-chloro-6-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-N-[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 172444987

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]propan-1-ol?
The IUPAC name of 3-[4-(5-chloro-7-cycloheptyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3,5-difluorophenoxy]propan-1-ol (CID 11476094) is 3-[4-(5-chloro-7-cycloheptyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3,5-difluorophenoxy]propan-1-ol.
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]propan-1-ol?
The canonical SMILES for 3-[4-(5-chloro-7-cycloheptyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3,5-difluorophenoxy]propan-1-ol is OCCCOc1cc(F)c(-c2c(Cl)nc3ncnn3c2C2CCCCCC2)c(F)c1.
What is the InChIKey of 3-[4-(5-chloro-7-cycloheptyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3,5-difluorophenoxy]propan-1-ol?
The InChIKey is SILNEJLZHQBBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF2N4O2/c22-20-18(17-15(23)10-14(11-16(17)24)30-9-5-8-29)19(13-6-3-1-2-4-7-13)28-21(27-20)25-12-26-28/h10-13,29H,1-9H2.
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]propan-1-ol?
3-[4-(5-chloro-7-cycloheptyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3,5-difluorophenoxy]propan-1-ol has a molecular weight of 436.89 g/mol, XLogP of 4.92, 6 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]propan-1-ol is sourced from PubChem (CID 11476094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).