[(2R)-1-[7-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]pyrrolidin-2-yl]methanol

C30H28F3N7O — CID 20816907

IUPAC[(2R)-1-[7-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]pyrrolidin-2-yl]methanol
SMILESC[C@H](Nc1cc(-c2nc(N3CCC[C@@H]3CO)n3cnnc3c2-c2cccc(C(F)(F)F)c2)ccn1)c1ccccc1
InChIInChI=1S/C30H28F3N7O/c1-19(20-7-3-2-4-8-20)36-25-16-22(12-13-34-25)27-26(21-9-5-10-23(15-21)30(31,32)33)28-38-35-18-40(28)29(37-27)39-14-6-11-24(39)17-41/h2-5,7-10,12-13,15-16,18-19,24,41H,6,11,14,17H2,1H3,(H,34,36)/t19-,24+/m0/s1
InChIKeyWECAUIAAWYTTLA-YADARESESA-N
MW559.60 g/mol
LogP6.01
Rot. Bonds7

About [(2R)-1-[7-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]pyrrolidin-2-yl]methanol

[(2R)-1-[7-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]pyrrolidin-2-yl]methanol (PubChem CID 20816907) has the molecular formula C30H28F3N7O and a molecular weight of 559.60 g/mol. Its IUPAC name is [(2R)-1-[7-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2R)-1-[7-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]pyrrolidin-2-yl]methanol
PubChem CID20816907
Molecular FormulaC30H28F3N7O
Molecular Weight559.60 g/mol
Exact Mass559.23
IUPAC Name[(2R)-1-[7-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]pyrrolidin-2-yl]methanol
SMILESC[C@H](Nc1cc(-c2nc(N3CCC[C@@H]3CO)n3cnnc3c2-c2cccc(C(F)(F)F)c2)ccn1)c1ccccc1
InChIInChI=1S/C30H28F3N7O/c1-19(20-7-3-2-4-8-20)36-25-16-22(12-13-34-25)27-26(21-9-5-10-23(15-21)30(31,32)33)28-38-35-18-40(28)29(37-27)39-14-6-11-24(39)17-41/h2-5,7-10,12-13,15-16,18-19,24,41H,6,11,14,17H2,1H3,(H,34,36)/t19-,24+/m0/s1
InChIKeyWECAUIAAWYTTLA-YADARESESA-N
XLogP6.01
TPSA91.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.60
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(2R)-1-[7-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]pyrrolidin-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[7-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2R)-1-[7-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]pyrrolidin-2-yl]methanol (CID 20816907) is [(2R)-1-[7-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2R)-1-[7-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2R)-1-[7-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]pyrrolidin-2-yl]methanol is C[C@H](Nc1cc(-c2nc(N3CCC[C@@H]3CO)n3cnnc3c2-c2cccc(C(F)(F)F)c2)ccn1)c1ccccc1.
What is the InChIKey of [(2R)-1-[7-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]pyrrolidin-2-yl]methanol?
The InChIKey is WECAUIAAWYTTLA-YADARESESA-N. The full InChI is InChI=1S/C30H28F3N7O/c1-19(20-7-3-2-4-8-20)36-25-16-22(12-13-34-25)27-26(21-9-5-10-23(15-21)30(31,32)33)28-38-35-18-40(28)29(37-27)39-14-6-11-24(39)17-41/h2-5,7-10,12-13,15-16,18-19,24,41H,6,11,14,17H2,1H3,(H,34,36)/t19-,24+/m0/s1.
What are the key properties of [(2R)-1-[7-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]pyrrolidin-2-yl]methanol?
[(2R)-1-[7-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]pyrrolidin-2-yl]methanol has a molecular weight of 559.60 g/mol, XLogP of 6.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[7-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 20816907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).