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

C17H15ClF5N5O2 — CID 11430883

IUPAC3-[4-[5-chloro-7-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]propan-1-ol
SMILESC[C@@H](Nc1c(-c2c(F)cc(OCCCO)cc2F)c(Cl)nc2ncnn12)C(F)(F)F
InChIInChI=1S/C17H15ClF5N5O2/c1-8(17(21,22)23)26-15-13(14(18)27-16-24-7-25-28(15)16)12-10(19)5-9(6-11(12)20)30-4-2-3-29/h5-8,26,29H,2-4H2,1H3/t8-/m1/s1
InChIKeyPYOBBMDUGURFMC-MRVPVSSYSA-N
MW451.78 g/mol
LogP3.85
Rot. Bonds7

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

3-[4-[5-chloro-7-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]propan-1-ol (PubChem CID 11430883) has the molecular formula C17H15ClF5N5O2 and a molecular weight of 451.78 g/mol. Its IUPAC name is 3-[4-[5-chloro-7-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]propan-1-ol.

Molecular Properties

Compound Name3-[4-[5-chloro-7-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]propan-1-ol
PubChem CID11430883
Molecular FormulaC17H15ClF5N5O2
Molecular Weight451.78 g/mol
Exact Mass451.08
IUPAC Name3-[4-[5-chloro-7-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]propan-1-ol
SMILESC[C@@H](Nc1c(-c2c(F)cc(OCCCO)cc2F)c(Cl)nc2ncnn12)C(F)(F)F
InChIInChI=1S/C17H15ClF5N5O2/c1-8(17(21,22)23)26-15-13(14(18)27-16-24-7-25-28(15)16)12-10(19)5-9(6-11(12)20)30-4-2-3-29/h5-8,26,29H,2-4H2,1H3/t8-/m1/s1
InChIKeyPYOBBMDUGURFMC-MRVPVSSYSA-N
XLogP3.85
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.78
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[4-[5-chloro-7-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-chloro-7-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-[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-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]propan-1-ol (CID 11430883) is 3-[4-[5-chloro-7-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-[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-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-[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-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]propan-1-ol is C[C@@H](Nc1c(-c2c(F)cc(OCCCO)cc2F)c(Cl)nc2ncnn12)C(F)(F)F.
What is the InChIKey of 3-[4-[5-chloro-7-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]propan-1-ol?
The InChIKey is PYOBBMDUGURFMC-MRVPVSSYSA-N. The full InChI is InChI=1S/C17H15ClF5N5O2/c1-8(17(21,22)23)26-15-13(14(18)27-16-24-7-25-28(15)16)12-10(19)5-9(6-11(12)20)30-4-2-3-29/h5-8,26,29H,2-4H2,1H3/t8-/m1/s1.
What are the key properties of 3-[4-[5-chloro-7-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]propan-1-ol?
3-[4-[5-chloro-7-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]propan-1-ol has a molecular weight of 451.78 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-chloro-7-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]propan-1-ol is sourced from PubChem (CID 11430883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).