3-[[6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-ol

C21H17F3N4O — CID 59593325

IUPAC3-[[6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-ol
SMILESOc1cnc2[nH]cc(Cc3ccc(NCc4ccc(C(F)(F)F)cc4)nc3)c2c1
InChIInChI=1S/C21H17F3N4O/c22-21(23,24)16-4-1-13(2-5-16)9-25-19-6-3-14(10-26-19)7-15-11-27-20-18(15)8-17(29)12-28-20/h1-6,8,10-12,29H,7,9H2,(H,25,26)(H,27,28)
InChIKeyYUMYNXVGFKTRQX-UHFFFAOYSA-N
MW398.39 g/mol
LogP4.89
Rot. Bonds5

About 3-[[6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-ol

3-[[6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-ol (PubChem CID 59593325) has the molecular formula C21H17F3N4O and a molecular weight of 398.39 g/mol. Its IUPAC name is 3-[[6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-ol.

Molecular Properties

Compound Name3-[[6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-ol
PubChem CID59593325
Molecular FormulaC21H17F3N4O
Molecular Weight398.39 g/mol
Exact Mass398.14
IUPAC Name3-[[6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-ol
SMILESOc1cnc2[nH]cc(Cc3ccc(NCc4ccc(C(F)(F)F)cc4)nc3)c2c1
InChIInChI=1S/C21H17F3N4O/c22-21(23,24)16-4-1-13(2-5-16)9-25-19-6-3-14(10-26-19)7-15-11-27-20-18(15)8-17(29)12-28-20/h1-6,8,10-12,29H,7,9H2,(H,25,26)(H,27,28)
InChIKeyYUMYNXVGFKTRQX-UHFFFAOYSA-N
XLogP4.89
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-ol?
The IUPAC name of 3-[[6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-ol (CID 59593325) is 3-[[6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-ol.
What is the SMILES notation for 3-[[6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-ol?
The canonical SMILES for 3-[[6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-ol is Oc1cnc2[nH]cc(Cc3ccc(NCc4ccc(C(F)(F)F)cc4)nc3)c2c1.
What is the InChIKey of 3-[[6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-ol?
The InChIKey is YUMYNXVGFKTRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O/c22-21(23,24)16-4-1-13(2-5-16)9-25-19-6-3-14(10-26-19)7-15-11-27-20-18(15)8-17(29)12-28-20/h1-6,8,10-12,29H,7,9H2,(H,25,26)(H,27,28).
What are the key properties of 3-[[6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-ol?
3-[[6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-ol has a molecular weight of 398.39 g/mol, XLogP of 4.89, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-ol is sourced from PubChem (CID 59593325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).