(3-amino-2,6-difluorophenyl)-[5-[6-[3-(diethylamino)propoxy]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

C26H27F2N5O2 — CID 68755325

IUPAC(3-amino-2,6-difluorophenyl)-[5-[6-[3-(diethylamino)propoxy]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESCCN(CC)CCCOc1ccc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(N)c4F)c3c2)cn1
InChIInChI=1S/C26H27F2N5O2/c1-3-33(4-2)10-5-11-35-22-9-6-16(13-30-22)17-12-18-19(15-32-26(18)31-14-17)25(34)23-20(27)7-8-21(29)24(23)28/h6-9,12-15H,3-5,10-11,29H2,1-2H3,(H,31,32)
InChIKeyQADRMLIPXRBUAM-UHFFFAOYSA-N
MW479.53 g/mol
LogP4.83
Rot. Bonds10

About (3-amino-2,6-difluorophenyl)-[5-[6-[3-(diethylamino)propoxy]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

(3-amino-2,6-difluorophenyl)-[5-[6-[3-(diethylamino)propoxy]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (PubChem CID 68755325) has the molecular formula C26H27F2N5O2 and a molecular weight of 479.53 g/mol. Its IUPAC name is (3-amino-2,6-difluorophenyl)-[5-[6-[3-(diethylamino)propoxy]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.

Molecular Properties

Compound Name(3-amino-2,6-difluorophenyl)-[5-[6-[3-(diethylamino)propoxy]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
PubChem CID68755325
Molecular FormulaC26H27F2N5O2
Molecular Weight479.53 g/mol
Exact Mass479.21
IUPAC Name(3-amino-2,6-difluorophenyl)-[5-[6-[3-(diethylamino)propoxy]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESCCN(CC)CCCOc1ccc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(N)c4F)c3c2)cn1
InChIInChI=1S/C26H27F2N5O2/c1-3-33(4-2)10-5-11-35-22-9-6-16(13-30-22)17-12-18-19(15-32-26(18)31-14-17)25(34)23-20(27)7-8-21(29)24(23)28/h6-9,12-15H,3-5,10-11,29H2,1-2H3,(H,31,32)
InChIKeyQADRMLIPXRBUAM-UHFFFAOYSA-N
XLogP4.83
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[5-[2-(diethylamino)ethoxy]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorobenzamide
CID 67374807
(3-amino-2,6-difluorophenyl)-(5-quinazolin-6-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 89103743
(3-amino-2,6-difluorophenyl)-[5-(1,5-dimethylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 68754499
(3-amino-2,6-difluorophenyl)-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 59569607
N-[3-[5-[6-(diethylaminomethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 67961675
N-[2,4-difluoro-3-[5-[6-(3-piperidin-2-ylpropoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 155805938
(3-amino-2-chloro-6-fluorophenyl)-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 68750642
(3-amino-2,6-difluorophenyl)-[5-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;propane-1-sulfonic acid
CID 172819494
(3-amino-2,6-difluorophenyl)-[5-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 89103779
(3-amino-2,6-difluorophenyl)-(5-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;(3-amino-2,6-difluorophenyl)-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2-methoxypyrimidin-5-yl)boronic acid
CID 159155668
3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 90117086
(3-amino-2-ethyl-6-fluorophenyl)-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 162741571

Frequently Asked Questions

What is the IUPAC name of (3-amino-2,6-difluorophenyl)-[5-[6-[3-(diethylamino)propoxy]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The IUPAC name of (3-amino-2,6-difluorophenyl)-[5-[6-[3-(diethylamino)propoxy]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (CID 68755325) is (3-amino-2,6-difluorophenyl)-[5-[6-[3-(diethylamino)propoxy]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.
What is the SMILES notation for (3-amino-2,6-difluorophenyl)-[5-[6-[3-(diethylamino)propoxy]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The canonical SMILES for (3-amino-2,6-difluorophenyl)-[5-[6-[3-(diethylamino)propoxy]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is CCN(CC)CCCOc1ccc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(N)c4F)c3c2)cn1.
What is the InChIKey of (3-amino-2,6-difluorophenyl)-[5-[6-[3-(diethylamino)propoxy]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The InChIKey is QADRMLIPXRBUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N5O2/c1-3-33(4-2)10-5-11-35-22-9-6-16(13-30-22)17-12-18-19(15-32-26(18)31-14-17)25(34)23-20(27)7-8-21(29)24(23)28/h6-9,12-15H,3-5,10-11,29H2,1-2H3,(H,31,32).
What are the key properties of (3-amino-2,6-difluorophenyl)-[5-[6-[3-(diethylamino)propoxy]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
(3-amino-2,6-difluorophenyl)-[5-[6-[3-(diethylamino)propoxy]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone has a molecular weight of 479.53 g/mol, XLogP of 4.83, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2,6-difluorophenyl)-[5-[6-[3-(diethylamino)propoxy]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is sourced from PubChem (CID 68755325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).