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

C16H13ClF5N5O2 — CID 11476118

IUPAC2-[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
SMILESC[C@H](Nc1c(-c2c(F)cc(OCCO)cc2F)c(Cl)nc2ncnn12)C(F)(F)F
InChIInChI=1S/C16H13ClF5N5O2/c1-7(16(20,21)22)25-14-12(13(17)26-15-23-6-24-27(14)15)11-9(18)4-8(5-10(11)19)29-3-2-28/h4-7,25,28H,2-3H2,1H3/t7-/m0/s1
InChIKeyLQUQZWNUVMXWOH-ZETCQYMHSA-N
MW437.76 g/mol
LogP3.46
Rot. Bonds6

About 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

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 (PubChem CID 11476118) has the molecular formula C16H13ClF5N5O2 and a molecular weight of 437.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID11476118
Molecular FormulaC16H13ClF5N5O2
Molecular Weight437.76 g/mol
Exact Mass437.07
IUPAC Name2-[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
SMILESC[C@H](Nc1c(-c2c(F)cc(OCCO)cc2F)c(Cl)nc2ncnn12)C(F)(F)F
InChIInChI=1S/C16H13ClF5N5O2/c1-7(16(20,21)22)25-14-12(13(17)26-15-23-6-24-27(14)15)11-9(18)4-8(5-10(11)19)29-3-2-28/h4-7,25,28H,2-3H2,1H3/t7-/m0/s1
InChIKeyLQUQZWNUVMXWOH-ZETCQYMHSA-N
XLogP3.46
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.76
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

CID 11488110
CID 11488110
CID 11156635
CID 11156635
CID 11168373
CID 11168373
CID 11224740
CID 11224740
CID 11225599
CID 11225599
CID 11237228
CID 11237228
CID 11259853
CID 11259853
CID 11260966
CID 11260966
CID 11271555
CID 11271555
CID 11341103
CID 11341103
CID 11363276
CID 11363276
CID 11374384
CID 11374384

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](Nc1c(-c2c(F)cc(OCCO)cc2F)c(Cl)nc2ncnn12)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is LQUQZWNUVMXWOH-ZETCQYMHSA-N. The full InChI is InChI=1S/C16H13ClF5N5O2/c1-7(16(20,21)22)25-14-12(13(17)26-15-23-6-24-27(14)15)11-9(18)4-8(5-10(11)19)29-3-2-28/h4-7,25,28H,2-3H2,1H3/t7-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 437.76 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11476118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).