3-[[6-[[2-(difluoromethoxy)phenyl]methylamino]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

C22H17F2N5O — CID 66971159

IUPAC3-[[6-[[2-(difluoromethoxy)phenyl]methylamino]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESN#Cc1cnc2[nH]cc(Cc3ccc(NCc4ccccc4OC(F)F)nc3)c2c1
InChIInChI=1S/C22H17F2N5O/c23-22(24)30-19-4-2-1-3-16(19)12-27-20-6-5-14(10-26-20)7-17-13-29-21-18(17)8-15(9-25)11-28-21/h1-6,8,10-11,13,22H,7,12H2,(H,26,27)(H,28,29)
InChIKeyOREDRQFBYKQTRZ-UHFFFAOYSA-N
MW405.41 g/mol
LogP4.63
Rot. Bonds7

About 3-[[6-[[2-(difluoromethoxy)phenyl]methylamino]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

3-[[6-[[2-(difluoromethoxy)phenyl]methylamino]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 66971159) has the molecular formula C22H17F2N5O and a molecular weight of 405.41 g/mol. Its IUPAC name is 3-[[6-[[2-(difluoromethoxy)phenyl]methylamino]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3-[[6-[[2-(difluoromethoxy)phenyl]methylamino]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
PubChem CID66971159
Molecular FormulaC22H17F2N5O
Molecular Weight405.41 g/mol
Exact Mass405.14
IUPAC Name3-[[6-[[2-(difluoromethoxy)phenyl]methylamino]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESN#Cc1cnc2[nH]cc(Cc3ccc(NCc4ccccc4OC(F)F)nc3)c2c1
InChIInChI=1S/C22H17F2N5O/c23-22(24)30-19-4-2-1-3-16(19)12-27-20-6-5-14(10-26-20)7-17-13-29-21-18(17)8-15(9-25)11-28-21/h1-6,8,10-11,13,22H,7,12H2,(H,26,27)(H,28,29)
InChIKeyOREDRQFBYKQTRZ-UHFFFAOYSA-N
XLogP4.63
TPSA86.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[[2-(difluoromethoxy)phenyl]methylamino]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 3-[[6-[[2-(difluoromethoxy)phenyl]methylamino]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 66971159) is 3-[[6-[[2-(difluoromethoxy)phenyl]methylamino]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 3-[[6-[[2-(difluoromethoxy)phenyl]methylamino]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 3-[[6-[[2-(difluoromethoxy)phenyl]methylamino]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is N#Cc1cnc2[nH]cc(Cc3ccc(NCc4ccccc4OC(F)F)nc3)c2c1.
What is the InChIKey of 3-[[6-[[2-(difluoromethoxy)phenyl]methylamino]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The InChIKey is OREDRQFBYKQTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N5O/c23-22(24)30-19-4-2-1-3-16(19)12-27-20-6-5-14(10-26-20)7-17-13-29-21-18(17)8-15(9-25)11-28-21/h1-6,8,10-11,13,22H,7,12H2,(H,26,27)(H,28,29).
What are the key properties of 3-[[6-[[2-(difluoromethoxy)phenyl]methylamino]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
3-[[6-[[2-(difluoromethoxy)phenyl]methylamino]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 405.41 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[[2-(difluoromethoxy)phenyl]methylamino]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 66971159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).