(1S)-1-[6-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]ethane-1,2-diol

C22H18F3N3O2 — CID 118413915

IUPAC(1S)-1-[6-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]ethane-1,2-diol
SMILESOC[C@@H](O)c1cccc(-c2cnc3c(ccn3Cc3ccc(C(F)(F)F)cc3)c2)n1
InChIInChI=1S/C22H18F3N3O2/c23-22(24,25)17-6-4-14(5-7-17)12-28-9-8-15-10-16(11-26-21(15)28)18-2-1-3-19(27-18)20(30)13-29/h1-11,20,29-30H,12-13H2/t20-/m1/s1
InChIKeyNLHZTKQONCUVBK-HXUWFJFHSA-N
MW413.40 g/mol
LogP4.19
Rot. Bonds5

About (1S)-1-[6-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]ethane-1,2-diol

(1S)-1-[6-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]ethane-1,2-diol (PubChem CID 118413915) has the molecular formula C22H18F3N3O2 and a molecular weight of 413.40 g/mol. Its IUPAC name is (1S)-1-[6-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]ethane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-[6-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]ethane-1,2-diol
PubChem CID118413915
Molecular FormulaC22H18F3N3O2
Molecular Weight413.40 g/mol
Exact Mass413.14
IUPAC Name(1S)-1-[6-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]ethane-1,2-diol
SMILESOC[C@@H](O)c1cccc(-c2cnc3c(ccn3Cc3ccc(C(F)(F)F)cc3)c2)n1
InChIInChI=1S/C22H18F3N3O2/c23-22(24,25)17-6-4-14(5-7-17)12-28-9-8-15-10-16(11-26-21(15)28)18-2-1-3-19(27-18)20(30)13-29/h1-11,20,29-30H,12-13H2/t20-/m1/s1
InChIKeyNLHZTKQONCUVBK-HXUWFJFHSA-N
XLogP4.19
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[6-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]ethane-1,2-diol?
The IUPAC name of (1S)-1-[6-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]ethane-1,2-diol (CID 118413915) is (1S)-1-[6-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]ethane-1,2-diol.
What is the SMILES notation for (1S)-1-[6-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]ethane-1,2-diol?
The canonical SMILES for (1S)-1-[6-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]ethane-1,2-diol is OC[C@@H](O)c1cccc(-c2cnc3c(ccn3Cc3ccc(C(F)(F)F)cc3)c2)n1.
What is the InChIKey of (1S)-1-[6-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]ethane-1,2-diol?
The InChIKey is NLHZTKQONCUVBK-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H18F3N3O2/c23-22(24,25)17-6-4-14(5-7-17)12-28-9-8-15-10-16(11-26-21(15)28)18-2-1-3-19(27-18)20(30)13-29/h1-11,20,29-30H,12-13H2/t20-/m1/s1.
What are the key properties of (1S)-1-[6-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]ethane-1,2-diol?
(1S)-1-[6-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]ethane-1,2-diol has a molecular weight of 413.40 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[6-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]ethane-1,2-diol is sourced from PubChem (CID 118413915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).