trans-(1R,3S)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]-1-(trifluoromethyl)cyclopentan-1-ol

C17H17F3N6O2 — CID 90391094

IUPACtrans-(1R,3S)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]-1-(trifluoromethyl)cyclopentan-1-ol
SMILESCOc1ccc(-n2nnc3cnc(N[C@H]4CC[C@](O)(C(F)(F)F)C4)nc32)cc1
InChIInChI=1S/C17H17F3N6O2/c1-28-12-4-2-11(3-5-12)26-14-13(24-25-26)9-21-15(23-14)22-10-6-7-16(27,8-10)17(18,19)20/h2-5,9-10,27H,6-8H2,1H3,(H,21,22,23)/t10-,16+/m0/s1
InChIKeyANKXGBHZSCSZHQ-MGPLVRAMSA-N
MW394.36 g/mol
LogP2.48
Rot. Bonds4

About trans-(1R,3S)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]-1-(trifluoromethyl)cyclopentan-1-ol

trans-(1R,3S)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]-1-(trifluoromethyl)cyclopentan-1-ol (PubChem CID 90391094) has the molecular formula C17H17F3N6O2 and a molecular weight of 394.36 g/mol. Its IUPAC name is trans-(1R,3S)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]-1-(trifluoromethyl)cyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1R,3S)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]-1-(trifluoromethyl)cyclopentan-1-ol
PubChem CID90391094
Molecular FormulaC17H17F3N6O2
Molecular Weight394.36 g/mol
Exact Mass394.14
IUPAC Nametrans-(1R,3S)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]-1-(trifluoromethyl)cyclopentan-1-ol
SMILESCOc1ccc(-n2nnc3cnc(N[C@H]4CC[C@](O)(C(F)(F)F)C4)nc32)cc1
InChIInChI=1S/C17H17F3N6O2/c1-28-12-4-2-11(3-5-12)26-14-13(24-25-26)9-21-15(23-14)22-10-6-7-16(27,8-10)17(18,19)20/h2-5,9-10,27H,6-8H2,1H3,(H,21,22,23)/t10-,16+/m0/s1
InChIKeyANKXGBHZSCSZHQ-MGPLVRAMSA-N
XLogP2.48
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.36
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]-1-(trifluoromethyl)cyclopentan-1-ol?
The IUPAC name of trans-(1R,3S)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]-1-(trifluoromethyl)cyclopentan-1-ol (CID 90391094) is trans-(1R,3S)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]-1-(trifluoromethyl)cyclopentan-1-ol.
What is the SMILES notation for trans-(1R,3S)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]-1-(trifluoromethyl)cyclopentan-1-ol?
The canonical SMILES for trans-(1R,3S)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]-1-(trifluoromethyl)cyclopentan-1-ol is COc1ccc(-n2nnc3cnc(N[C@H]4CC[C@](O)(C(F)(F)F)C4)nc32)cc1.
What is the InChIKey of trans-(1R,3S)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]-1-(trifluoromethyl)cyclopentan-1-ol?
The InChIKey is ANKXGBHZSCSZHQ-MGPLVRAMSA-N. The full InChI is InChI=1S/C17H17F3N6O2/c1-28-12-4-2-11(3-5-12)26-14-13(24-25-26)9-21-15(23-14)22-10-6-7-16(27,8-10)17(18,19)20/h2-5,9-10,27H,6-8H2,1H3,(H,21,22,23)/t10-,16+/m0/s1.
What are the key properties of trans-(1R,3S)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]-1-(trifluoromethyl)cyclopentan-1-ol?
trans-(1R,3S)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]-1-(trifluoromethyl)cyclopentan-1-ol has a molecular weight of 394.36 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]-1-(trifluoromethyl)cyclopentan-1-ol is sourced from PubChem (CID 90391094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).