[3-[(3,4-difluoroanilino)methylamino]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

C21H16F2N4O — CID 143384675

IUPAC[3-[(3,4-difluoroanilino)methylamino]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESO=C(c1cccc(NCNc2ccc(F)c(F)c2)c1)c1c[nH]c2ncccc12
InChIInChI=1S/C21H16F2N4O/c22-18-7-6-15(10-19(18)23)27-12-26-14-4-1-3-13(9-14)20(28)17-11-25-21-16(17)5-2-8-24-21/h1-11,26-27H,12H2,(H,24,25)
InChIKeyGMLIQEGNAARFRJ-UHFFFAOYSA-N
MW378.38 g/mol
LogP4.55
Rot. Bonds6

About [3-[(3,4-difluoroanilino)methylamino]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

[3-[(3,4-difluoroanilino)methylamino]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (PubChem CID 143384675) has the molecular formula C21H16F2N4O and a molecular weight of 378.38 g/mol. Its IUPAC name is [3-[(3,4-difluoroanilino)methylamino]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.

Molecular Properties

Compound Name[3-[(3,4-difluoroanilino)methylamino]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
PubChem CID143384675
Molecular FormulaC21H16F2N4O
Molecular Weight378.38 g/mol
Exact Mass378.13
IUPAC Name[3-[(3,4-difluoroanilino)methylamino]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESO=C(c1cccc(NCNc2ccc(F)c(F)c2)c1)c1c[nH]c2ncccc12
InChIInChI=1S/C21H16F2N4O/c22-18-7-6-15(10-19(18)23)27-12-26-14-4-1-3-13(9-14)20(28)17-11-25-21-16(17)5-2-8-24-21/h1-11,26-27H,12H2,(H,24,25)
InChIKeyGMLIQEGNAARFRJ-UHFFFAOYSA-N
XLogP4.55
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]pyridine-3-carboxamide
CID 59362727
1H-pyrrolo[2,3-b]pyridin-3-yl-(3,4,5-trifluorophenyl)methanone
CID 63187542
1-(3-hydroxyphenyl)-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea
CID 70320240
1-[2-fluoro-3-(fluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea
CID 70809076
phenyl(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 10998603
1-(3,4-dimethoxyphenyl)-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea
CID 58087732
bis(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 151992527
1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea
CID 58087883
(3-fluoro-4-methoxyphenyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 62919036
1-[3-hydroxy-5-(trifluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea
CID 70317966
(2-chloro-3-fluorophenyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 81453922
1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea
CID 58087547

Frequently Asked Questions

What is the IUPAC name of [3-[(3,4-difluoroanilino)methylamino]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The IUPAC name of [3-[(3,4-difluoroanilino)methylamino]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (CID 143384675) is [3-[(3,4-difluoroanilino)methylamino]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.
What is the SMILES notation for [3-[(3,4-difluoroanilino)methylamino]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The canonical SMILES for [3-[(3,4-difluoroanilino)methylamino]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is O=C(c1cccc(NCNc2ccc(F)c(F)c2)c1)c1c[nH]c2ncccc12.
What is the InChIKey of [3-[(3,4-difluoroanilino)methylamino]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The InChIKey is GMLIQEGNAARFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4O/c22-18-7-6-15(10-19(18)23)27-12-26-14-4-1-3-13(9-14)20(28)17-11-25-21-16(17)5-2-8-24-21/h1-11,26-27H,12H2,(H,24,25).
What are the key properties of [3-[(3,4-difluoroanilino)methylamino]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
[3-[(3,4-difluoroanilino)methylamino]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone has a molecular weight of 378.38 g/mol, XLogP of 4.55, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3,4-difluoroanilino)methylamino]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is sourced from PubChem (CID 143384675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).