4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide

C29H22F2N6O4 — CID 21081503

IUPAC4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESO=C(Cc1ccc(F)cc1)NC(=O)Nc1ccc(Oc2ccnc3[nH]cc(C(=O)NCc4cccnc4)c23)c(F)c1
InChIInChI=1S/C29H22F2N6O4/c30-19-5-3-17(4-6-19)12-25(38)37-29(40)36-20-7-8-23(22(31)13-20)41-24-9-11-33-27-26(24)21(16-34-27)28(39)35-15-18-2-1-10-32-14-18/h1-11,13-14,16H,12,15H2,(H,33,34)(H,35,39)(H2,36,37,38,40)
InChIKeyWGRLPFLJQGNPHU-UHFFFAOYSA-N
MW556.53 g/mol
LogP4.85
Rot. Bonds8

About 4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide

4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 21081503) has the molecular formula C29H22F2N6O4 and a molecular weight of 556.53 g/mol. Its IUPAC name is 4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
PubChem CID21081503
Molecular FormulaC29H22F2N6O4
Molecular Weight556.53 g/mol
Exact Mass556.17
IUPAC Name4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESO=C(Cc1ccc(F)cc1)NC(=O)Nc1ccc(Oc2ccnc3[nH]cc(C(=O)NCc4cccnc4)c23)c(F)c1
InChIInChI=1S/C29H22F2N6O4/c30-19-5-3-17(4-6-19)12-25(38)37-29(40)36-20-7-8-23(22(31)13-20)41-24-9-11-33-27-26(24)21(16-34-27)28(39)35-15-18-2-1-10-32-14-18/h1-11,13-14,16H,12,15H2,(H,33,34)(H,35,39)(H2,36,37,38,40)
InChIKeyWGRLPFLJQGNPHU-UHFFFAOYSA-N
XLogP4.85
TPSA138.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.53
LogP ≤ 54.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of 4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide (CID 21081503) is 4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for 4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for 4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide is O=C(Cc1ccc(F)cc1)NC(=O)Nc1ccc(Oc2ccnc3[nH]cc(C(=O)NCc4cccnc4)c23)c(F)c1.
What is the InChIKey of 4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is WGRLPFLJQGNPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F2N6O4/c30-19-5-3-17(4-6-19)12-25(38)37-29(40)36-20-7-8-23(22(31)13-20)41-24-9-11-33-27-26(24)21(16-34-27)28(39)35-15-18-2-1-10-32-14-18/h1-11,13-14,16H,12,15H2,(H,33,34)(H,35,39)(H2,36,37,38,40).
What are the key properties of 4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 556.53 g/mol, XLogP of 4.85, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 21081503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).