4-[4-[(4-fluorophenyl)carbamoylamino]phenoxy]-N-(3-morpholin-4-ylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

C28H29FN6O4 — CID 58931060

IUPAC4-[4-[(4-fluorophenyl)carbamoylamino]phenoxy]-N-(3-morpholin-4-ylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1)Nc1ccc(Oc2ccnc3[nH]c(C(=O)NCCCN4CCOCC4)cc23)cc1
InChIInChI=1S/C28H29FN6O4/c29-19-2-4-20(5-3-19)32-28(37)33-21-6-8-22(9-7-21)39-25-10-12-30-26-23(25)18-24(34-26)27(36)31-11-1-13-35-14-16-38-17-15-35/h2-10,12,18H,1,11,13-17H2,(H,30,34)(H,31,36)(H2,32,33,37)
InChIKeyDXRGXFJTFLTSEV-UHFFFAOYSA-N
MW532.58 g/mol
LogP4.59
Rot. Bonds9

About 4-[4-[(4-fluorophenyl)carbamoylamino]phenoxy]-N-(3-morpholin-4-ylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

4-[4-[(4-fluorophenyl)carbamoylamino]phenoxy]-N-(3-morpholin-4-ylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 58931060) has the molecular formula C28H29FN6O4 and a molecular weight of 532.58 g/mol. Its IUPAC name is 4-[4-[(4-fluorophenyl)carbamoylamino]phenoxy]-N-(3-morpholin-4-ylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[(4-fluorophenyl)carbamoylamino]phenoxy]-N-(3-morpholin-4-ylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
PubChem CID58931060
Molecular FormulaC28H29FN6O4
Molecular Weight532.58 g/mol
Exact Mass532.22
IUPAC Name4-[4-[(4-fluorophenyl)carbamoylamino]phenoxy]-N-(3-morpholin-4-ylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1)Nc1ccc(Oc2ccnc3[nH]c(C(=O)NCCCN4CCOCC4)cc23)cc1
InChIInChI=1S/C28H29FN6O4/c29-19-2-4-20(5-3-19)32-28(37)33-21-6-8-22(9-7-21)39-25-10-12-30-26-23(25)18-24(34-26)27(36)31-11-1-13-35-14-16-38-17-15-35/h2-10,12,18H,1,11,13-17H2,(H,30,34)(H,31,36)(H2,32,33,37)
InChIKeyDXRGXFJTFLTSEV-UHFFFAOYSA-N
XLogP4.59
TPSA120.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.58
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-fluorophenyl)carbamoylamino]phenoxy]-N-(3-morpholin-4-ylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 4-[4-[(4-fluorophenyl)carbamoylamino]phenoxy]-N-(3-morpholin-4-ylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (CID 58931060) is 4-[4-[(4-fluorophenyl)carbamoylamino]phenoxy]-N-(3-morpholin-4-ylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[(4-fluorophenyl)carbamoylamino]phenoxy]-N-(3-morpholin-4-ylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 4-[4-[(4-fluorophenyl)carbamoylamino]phenoxy]-N-(3-morpholin-4-ylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is O=C(Nc1ccc(F)cc1)Nc1ccc(Oc2ccnc3[nH]c(C(=O)NCCCN4CCOCC4)cc23)cc1.
What is the InChIKey of 4-[4-[(4-fluorophenyl)carbamoylamino]phenoxy]-N-(3-morpholin-4-ylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The InChIKey is DXRGXFJTFLTSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O4/c29-19-2-4-20(5-3-19)32-28(37)33-21-6-8-22(9-7-21)39-25-10-12-30-26-23(25)18-24(34-26)27(36)31-11-1-13-35-14-16-38-17-15-35/h2-10,12,18H,1,11,13-17H2,(H,30,34)(H,31,36)(H2,32,33,37).
What are the key properties of 4-[4-[(4-fluorophenyl)carbamoylamino]phenoxy]-N-(3-morpholin-4-ylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
4-[4-[(4-fluorophenyl)carbamoylamino]phenoxy]-N-(3-morpholin-4-ylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 532.58 g/mol, XLogP of 4.59, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-fluorophenyl)carbamoylamino]phenoxy]-N-(3-morpholin-4-ylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 58931060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).