trans-(1S,3S)-3-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclopentan-1-ol

C18H18F3N5O — CID 67294213

IUPACtrans-(1S,3S)-3-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclopentan-1-ol
SMILESO[C@H]1CC[C@H](Nc2cccc3nc(Nc4ccc(C(F)(F)F)cc4)nn23)C1
InChIInChI=1S/C18H18F3N5O/c19-18(20,21)11-4-6-12(7-5-11)23-17-24-16-3-1-2-15(26(16)25-17)22-13-8-9-14(27)10-13/h1-7,13-14,22,27H,8-10H2,(H,23,25)/t13-,14-/m0/s1
InChIKeyZIIOLRLOXJPKKP-KBPBESRZSA-N
MW377.37 g/mol
LogP3.82
Rot. Bonds4

About trans-(1S,3S)-3-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclopentan-1-ol

trans-(1S,3S)-3-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclopentan-1-ol (PubChem CID 67294213) has the molecular formula C18H18F3N5O and a molecular weight of 377.37 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclopentan-1-ol
PubChem CID67294213
Molecular FormulaC18H18F3N5O
Molecular Weight377.37 g/mol
Exact Mass377.15
IUPAC Nametrans-(1S,3S)-3-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclopentan-1-ol
SMILESO[C@H]1CC[C@H](Nc2cccc3nc(Nc4ccc(C(F)(F)F)cc4)nn23)C1
InChIInChI=1S/C18H18F3N5O/c19-18(20,21)11-4-6-12(7-5-11)23-17-24-16-3-1-2-15(26(16)25-17)22-13-8-9-14(27)10-13/h1-7,13-14,22,27H,8-10H2,(H,23,25)/t13-,14-/m0/s1
InChIKeyZIIOLRLOXJPKKP-KBPBESRZSA-N
XLogP3.82
TPSA74.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclopentan-1-ol?
The IUPAC name of trans-(1S,3S)-3-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclopentan-1-ol (CID 67294213) is trans-(1S,3S)-3-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclopentan-1-ol.
What is the SMILES notation for trans-(1S,3S)-3-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclopentan-1-ol?
The canonical SMILES for trans-(1S,3S)-3-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclopentan-1-ol is O[C@H]1CC[C@H](Nc2cccc3nc(Nc4ccc(C(F)(F)F)cc4)nn23)C1.
What is the InChIKey of trans-(1S,3S)-3-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclopentan-1-ol?
The InChIKey is ZIIOLRLOXJPKKP-KBPBESRZSA-N. The full InChI is InChI=1S/C18H18F3N5O/c19-18(20,21)11-4-6-12(7-5-11)23-17-24-16-3-1-2-15(26(16)25-17)22-13-8-9-14(27)10-13/h1-7,13-14,22,27H,8-10H2,(H,23,25)/t13-,14-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclopentan-1-ol?
trans-(1S,3S)-3-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclopentan-1-ol has a molecular weight of 377.37 g/mol, XLogP of 3.82, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclopentan-1-ol is sourced from PubChem (CID 67294213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).