[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]methanol

C21H17F3N4O — CID 69130627

IUPAC[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]methanol
SMILESOCc1ccc(NCc2ccc(C(F)(F)F)cc2)nc1-c1c[nH]c2ncccc12
InChIInChI=1S/C21H17F3N4O/c22-21(23,24)15-6-3-13(4-7-15)10-26-18-8-5-14(12-29)19(28-18)17-11-27-20-16(17)2-1-9-25-20/h1-9,11,29H,10,12H2,(H,25,27)(H,26,28)
InChIKeyVBWMUUZQDYTISF-UHFFFAOYSA-N
MW398.39 g/mol
LogP4.75
Rot. Bonds5

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

[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]methanol (PubChem CID 69130627) has the molecular formula C21H17F3N4O and a molecular weight of 398.39 g/mol. Its IUPAC name is [2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]methanol.

Molecular Properties

Compound Name[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]methanol
PubChem CID69130627
Molecular FormulaC21H17F3N4O
Molecular Weight398.39 g/mol
Exact Mass398.14
IUPAC Name[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]methanol
SMILESOCc1ccc(NCc2ccc(C(F)(F)F)cc2)nc1-c1c[nH]c2ncccc12
InChIInChI=1S/C21H17F3N4O/c22-21(23,24)15-6-3-13(4-7-15)10-26-18-8-5-14(12-29)19(28-18)17-11-27-20-16(17)2-1-9-25-20/h1-9,11,29H,10,12H2,(H,25,27)(H,26,28)
InChIKeyVBWMUUZQDYTISF-UHFFFAOYSA-N
XLogP4.75
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 ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]methanol?
The IUPAC name of [2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]methanol (CID 69130627) is [2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]methanol.
What is the SMILES notation for [2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]methanol?
The canonical SMILES for [2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]methanol is OCc1ccc(NCc2ccc(C(F)(F)F)cc2)nc1-c1c[nH]c2ncccc12.
What is the InChIKey of [2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]methanol?
The InChIKey is VBWMUUZQDYTISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O/c22-21(23,24)15-6-3-13(4-7-15)10-26-18-8-5-14(12-29)19(28-18)17-11-27-20-16(17)2-1-9-25-20/h1-9,11,29H,10,12H2,(H,25,27)(H,26,28).
What are the key properties of [2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]methanol?
[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]methanol has a molecular weight of 398.39 g/mol, XLogP of 4.75, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]methanol is sourced from PubChem (CID 69130627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).